N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 349973
• 分子式: C19H24ClN7O
• 平均质量: 401.89316
• 单一同位素质量: 401.1730861
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1nnn(c1)CCN1CCCCC1
• InChI: InChI=1S/C19H24ClN7O/c20-14-4-5-15-16(12-14)23-18(22-15)6-7-21-19(28)17-13-27(25-24-17)11-10-26-8-2-1-3-9-26/h4-5,12-13H,1-3,6-11H2,(H,21,28)(H,22,23)
• InChIKey: SVURTTFGEHBPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.41389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82180965
• LogD (pH = 7.4): 1.0621258
• Log P: 2.2743626
• 摩尔折射率: 119.4369 cm^3
• 极化性: 42.184055 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.13
• LOG S: -4.91
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7