1-(2-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 389307
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nnn(c1)CCNCc1c(c(OC)ccc1)O)C(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1cccc(c1O)CNCCn1nnc(c1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C20H23N5O3/c1-14-6-3-4-8-16(14)22-20(27)17-13-25(24-23-17)11-10-21-12-15-7-5-9-18(28-2)19(15)26/h3-9,13,21,26H,10-12H2,1-2H3,(H,22,27)
• InChIKey: ZIRJZEXEADWETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-{[(2-hydroxy-3-methoxyphenyl)methyl]amino}ethyl)-N-(2-methylphenyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[(2-hydroxy-3-methoxybenzyl)amino]ethyl}-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.763458
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.1938775
• LogD (pH = 7.4): 1.1339246
• Log P: 2.205269
• 摩尔折射率: 119.3022 cm^3
• 极化性: 40.34131 Å^3
• 极化表面积: 101.3 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: 7
• 质子供体: 3
• Log P: 1.22
• LOG S: -3.58
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 7