N-(isoquinolin-5-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 342367
• 分子式: C22H18F3N5O
• 平均质量: 425.4064296
• 单一同位素质量: 425.14634488
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H18F3N5O/c1-29(13-17-6-3-5-16-11-26-9-8-19(16)17)21(31)20-14-30(28-27-20)12-15-4-2-7-18(10-15)22(23,24)25/h2-11,14H,12-13H2,1H3
• InChIKey: OKEAKJZZIKXWOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-1-[3-(trifluoromethyl)benzyl]-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): 3.693115
• LogD (pH = 7.4): 3.801053
• Log P: 3.802672
• 摩尔折射率: 121.3104 cm^3
• 极化性: 41.3168 Å^3
• 极化表面积: 63.91 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: 2.91
• LOG S: -5.21
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5