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

• ChemBase编号: 527823
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CCN(Cc1ccc(cc1)CC)C)C(=O)NCc1ccncc1
• Canonical SMILES: CCc1ccc(cc1)CN(CCn1nnc(c1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C21H26N6O/c1-3-17-4-6-19(7-5-17)15-26(2)12-13-27-16-20(24-25-27)21(28)23-14-18-8-10-22-11-9-18/h4-11,16H,3,12-15H2,1-2H3,(H,23,28)
• InChIKey: JZQJJQRZUIWJCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.667291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23521468
• LogD (pH = 7.4): 1.6348643
• Log P: 2.6883051
• 摩尔折射率: 121.6511 cm^3
• 极化性: 41.644608 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8