N-phenyl-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 521060
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c1(nnn(c1)CCNCc1cc(c(c(c1)OC)OC)OC)C(=O)Nc1ccccc1
• Canonical SMILES: COc1cc(CNCCn2nnc(c2)C(=O)Nc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C21H25N5O4/c1-28-18-11-15(12-19(29-2)20(18)30-3)13-22-9-10-26-14-17(24-25-26)21(27)23-16-7-5-4-6-8-16/h4-8,11-12,14,22H,9-10,13H2,1-3H3,(H,23,27)
• InChIKey: NXGHMPWTTCKVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-phenyl-1-(2-{[(3,4,5-trimethoxyphenyl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-phenyl-1-{2-[(3,4,5-trimethoxybenzyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744245
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4622991
• LogD (pH = 7.4): 1.1895826
• Log P: 2.385021
• 摩尔折射率: 125.2065 cm^3
• 极化性: 43.020603 Å^3
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.76
• 极化表面积: 99.53 Å^2
• 可自由旋转的化学键: 7