N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 732875
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1nc2c([nH]1)c(ccc2)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H25N7O/c1-13-5-3-7-15-18(13)22-17(21-15)12-25(2)19(27)16-11-26(24-23-16)10-14-6-4-8-20-9-14/h3,5,7,11,14,20H,4,6,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: BUBJIUSTGONKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.866588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1306205
• LogD (pH = 7.4): -1.3198924
• Log P: 1.3131008
• 摩尔折射率: 114.5851 cm^3
• 极化性: 40.222813 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5