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

• ChemBase编号: 550042
• 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)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C19H25N7O/c1-25-17-7-3-2-6-15(17)22-18(25)8-10-21-19(27)16-13-26(24-23-16)12-14-5-4-9-20-11-14/h2-3,6-7,13-14,20H,4-5,8-12H2,1H3,(H,21,27)
• InChIKey: ROKACYZNNLLOHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.74352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2353327
• LogD (pH = 7.4): -1.5911435
• Log P: 1.02209
• 摩尔折射率: 114.2433 cm^3
• 极化性: 40.221344 Å^3
• 极化表面积: 89.66 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: 0.26
• LOG S: -3.41
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6