N-(2-methyl-1-{7-[2-(pyridin-4-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide

• ChemBase ID: 324854
• Molecular Formular: C22H26N6O3S
• Molecular Mass: 454.54524
• Monoisotopic Mass: 454.17870972
• SMILES: c1(n2c(nn1)CCN(C(=O)CSc1ccncc1)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)CSc1ccncc1)NC(=O)c1cocc1)C
• InChI: InChI=1S/C22H26N6O3S/c1-15(2)20(24-22(30)16-6-12-31-13-16)21-26-25-18-5-9-27(10-11-28(18)21)19(29)14-32-17-3-7-23-8-4-17/h3-4,6-8,12-13,15,20H,5,9-11,14H2,1-2H3,(H,24,30)
• InChIKey: FCVMVKRVPZNVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-{7-[2-(pyridin-4-ylsulfanyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-{7-[2-(pyridin-4-ylsulfanyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)furan-3-carboxamide
• Synonyms: N-(2-methyl-1-{7-[(4-pyridinylthio)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56520265
• LogD (pH = 7.4): 0.6657025
• Log P: 0.6671921
• Molar Refractivity: 123.1631 cm^3
• Polarizability: 46.249157 Å^3
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.05
• LOG S: -3.95
• Polar Surface Area: 106.15 Å^2
• Rotatable Bonds: 6