1-[(3-chlorophenyl)methyl]-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 337813
• 分子式: C21H19ClN6O
• 平均质量: 406.86816
• 单一同位素质量: 406.13088694
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H19ClN6O/c1-15-5-2-3-8-20(15)28-13-17(11-24-28)10-23-21(29)19-14-27(26-25-19)12-16-6-4-7-18(22)9-16/h2-9,11,13-14H,10,12H2,1H3,(H,23,29)
• InChIKey: DEGHSRRHYPFOKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.590096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.132596
• LogD (pH = 7.4): 4.132602
• Log P: 4.1326275
• 摩尔折射率: 124.3544 cm^3
• 极化性: 42.59793 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.72
• LOG S: -7.05
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6