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

• ChemBase编号: 657725
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H22FN5O/c1-26-12-16-7-3-2-6-15(16)10-18(26)11-23-21(28)20-14-27(25-24-20)13-17-8-4-5-9-19(17)22/h2-9,14,18H,10-13H2,1H3,(H,23,28)
• InChIKey: JDVXGNMQPBIIHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.702335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3983246
• LogD (pH = 7.4): 2.9393883
• Log P: 3.190345
• 摩尔折射率: 117.362 cm^3
• 极化性: 39.71691 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5