1-(2-{[(2-chloro-6-fluorophenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 658977
• 分子式: C19H20ClFN6O
• 平均质量: 402.8531032
• 单一同位素质量: 402.13711519
• SMILES: c1(nnn(c1)CCN(Cc1c(F)cccc1Cl)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1c(F)cccc1Cl)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H20ClFN6O/c1-26(12-15-16(20)3-2-4-17(15)21)9-10-27-13-18(24-25-27)19(28)23-11-14-5-7-22-8-6-14/h2-8,13H,9-12H2,1H3,(H,23,28)
• InChIKey: RJASCVKZLZJUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-chloro-6-fluorophenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(2-chloro-6-fluorophenyl)methyl](methyl)amino}ethyl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(2-chloro-6-fluorobenzyl)(methyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.667046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4342674
• LogD (pH = 7.4): 2.4357846
• Log P: 2.4770617
• 摩尔折射率: 117.0301 cm^3
• 极化性: 39.643764 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.84
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8