N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 706369
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1(c2c(CNC(=O)C(Cn3ncnc3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H19N7O/c1-14(10-25-12-20-11-24-25)19(27)22-9-15-5-4-8-21-18(15)26-13-23-16-6-2-3-7-17(16)26/h2-8,11-14H,9-10H2,1H3,(H,22,27)
• InChIKey: RCIWMUWTOAKUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.088432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5135497
• LogD (pH = 7.4): 1.6562216
• Log P: 1.6584529
• 摩尔折射率: 122.8862 cm^3
• 极化性: 39.280006 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.24
• LOG S: -3.35
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6