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编号: 316674
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 12.843002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7706635
• LogD (pH = 7.4): -1.1948236
• Log P: 0.35028028
• 摩尔折射率: 97.3308 cm^3
• 极化性: 37.06464 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -1.6
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6