N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 695000
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1nn2c(c1)CN(CCC2)C
• InChI: InChI=1S/C17H23N5O2/c1-21-8-5-9-22-13(11-21)10-15(20-22)17(23)19-16(12-24-2)14-6-3-4-7-18-14/h3-4,6-7,10,16H,5,8-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: VRBMETPJWBRVME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-methoxy-1-pyridin-2-ylethyl)-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1777875
• LogD (pH = 7.4): 0.21255235
• Log P: 0.3643586
• Molar Refractivity: 102.6034 cm^3
• Polarizability: 34.825516 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.44
• LOG S: -1.24
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5