1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 328005
• 分子式: C21H18FN5O
• 平均质量: 375.3989232
• 单一同位素质量: 375.14953844
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H18FN5O/c1-26(12-16-7-4-6-15-11-23-10-9-18(15)16)21(28)20-14-27(25-24-20)13-17-5-2-3-8-19(17)22/h2-11,14H,12-13H2,1H3
• InChIKey: WALROFJTCNHACA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-(5-isoquinolinylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9579685
• LogD (pH = 7.4): 3.0659065
• Log P: 3.0675254
• 摩尔折射率: 115.5531 cm^3
• 极化性: 39.988102 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.8
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5