N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 765689
• 分子式: C20H17ClN6O
• 平均质量: 392.84158
• 单一同位素质量: 392.11523687
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H17ClN6O/c1-14-10-24-27(11-15-5-7-17(21)8-6-15)19(14)25-20(28)16-3-2-4-18(9-16)26-12-22-23-13-26/h2-10,12-13H,11H2,1H3,(H,25,28)
• InChIKey: ZQAWBKVGVVNWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.229692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2267406
• LogD (pH = 7.4): 3.226931
• Log P: 3.2269337
• 摩尔折射率: 132.3714 cm^3
• 极化性: 40.9375 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.53
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5