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

• ChemBase编号: 351050
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCc1nc2c([nH]1)c(ccc2)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H25N7O2/c1-14-3-2-4-15-18(14)22-17(21-15)5-6-20-19(27)16-13-26(24-23-16)8-7-25-9-11-28-12-10-25/h2-4,13H,5-12H2,1H3,(H,20,27)(H,21,22)
• InChIKey: BUEUDGLNWOMOFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.596193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.36404622
• LogD (pH = 7.4): 1.0597352
• Log P: 1.1148727
• 摩尔折射率: 116.6058 cm^3
• 极化性: 40.924904 Å^3
• 极化表面积: 100.96 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: 7
• 质子供体: 2
• Log P: 0.63
• LOG S: -3.54
• 极化表面积: 100.96 Å^2
• 可自由旋转的化学键: 7