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

• ChemBase ID: 316674
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)CCc1cnccc1)C(C)C
• Canonical SMILES: O=C(NC(c1nnc2n1CCNCC2)C(C)C)CCc1cccnc1
• InChI: InChI=1S/C18H26N6O/c1-13(2)17(18-23-22-15-7-9-19-10-11-24(15)18)21-16(25)6-5-14-4-3-8-20-12-14/h3-4,8,12-13,17,19H,5-7,9-11H2,1-2H3,(H,21,25)
• InChIKey: GGDJVKCNCBROHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.843002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7706635
• LogD (pH = 7.4): -1.1948236
• Log P: 0.35028028
• Molar Refractivity: 97.3308 cm^3
• Polarizability: 37.06464 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -1.6
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6