1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 648624
• 分子式: C22H22FN5O
• 平均质量: 391.4413832
• 单一同位素质量: 391.18083857
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C22H22FN5O/c1-16-13-17-7-4-6-10-21(17)28(16)12-11-26(2)22(29)20-15-27(25-24-20)14-18-8-3-5-9-19(18)23/h3-10,13,15H,11-12,14H2,1-2H3
• InChIKey: ZDRQWSYXUHBITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(2-methylindol-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.894968
• LogD (pH = 7.4): 3.894968
• Log P: 3.894968
• 摩尔折射率: 121.8691 cm^3
• 极化性: 42.18733 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 3.61
• LOG S: -5.63
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6