1-(cyclohexylmethyl)-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 722002
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nnn(c1)CC1CCCCC1)C
• InChI: InChI=1S/C20H25FN6O/c1-26(10-9-19-22-16-8-7-15(21)11-17(16)23-19)20(28)18-13-27(25-24-18)12-14-5-3-2-4-6-14/h7-8,11,13-14H,2-6,9-10,12H2,1H3,(H,22,23)
• InChIKey: FSUAHJJKNOYSAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0519185
• LogD (pH = 7.4): 3.2780507
• Log P: 3.2819686
• 摩尔折射率: 115.3291 cm^3
• 极化性: 40.287132 Å^3
• 极化表面积: 79.7 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: 2.55
• LOG S: -5.31
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6