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

• ChemBase编号: 339464
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c1(nnn(c1)CCNCc1ccc(Cl)cc1)C(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1nnn(c1)CCNCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-27-17-4-2-3-16(11-17)22-19(26)18-13-25(24-23-18)10-9-21-12-14-5-7-15(20)8-6-14/h2-8,11,13,21H,9-10,12H2,1H3,(H,22,26)
• InChIKey: VOQZYUYGJMDQFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.43175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3391477
• LogD (pH = 7.4): 1.9016478
• Log P: 3.3044083
• 摩尔折射率: 117.0849 cm^3
• 极化性: 39.841736 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 3.85
• LOG S: -4.22
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7