N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 760729
• 分子式: C19H16ClN5O
• 平均质量: 365.81624
• 单一同位素质量: 365.10433784
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1nn(c(c1)NC(=O)c1ccc2c(c1)nc[nH]2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H16ClN5O/c1-12-8-18(25(24-12)10-14-4-2-3-5-15(14)20)23-19(26)13-6-7-16-17(9-13)22-11-21-16/h2-9,11H,10H2,1H3,(H,21,22)(H,23,26)
• InChIKey: ALLHWTNZLWYTGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.580267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2672167
• LogD (pH = 7.4): 3.3275607
• Log P: 3.3284278
• 摩尔折射率: 112.6676 cm^3
• 极化性: 39.04487 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.99
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4