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

• ChemBase编号: 700994
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c1(nnn(c1)CCN(Cc1c(Cl)cccc1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN(Cc1ccccc1Cl)CCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C19H21ClN6O/c1-25(13-16-4-2-3-5-17(16)20)10-11-26-14-18(23-24-26)19(27)22-12-15-6-8-21-9-7-15/h2-9,14H,10-13H2,1H3,(H,22,27)
• InChIKey: HLJOXORMXBBJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.667059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50118077
• LogD (pH = 7.4): 2.111519
• Log P: 2.3343596
• 摩尔折射率: 116.8137 cm^3
• 极化性: 39.92485 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: 2.12
• LOG S: -3.66
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8