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

• ChemBase编号: 830157
• 分子式: C20H18ClN5O
• 平均质量: 379.84282
• 单一同位素质量: 379.1199879
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1c2nc([nH]c2ccc1)C
• Canonical SMILES: Cc1cnn(c1NC(=O)c1cccc2c1nc([nH]2)C)Cc1ccccc1Cl
• InChI: InChI=1S/C20H18ClN5O/c1-12-10-22-26(11-14-6-3-4-8-16(14)21)19(12)25-20(27)15-7-5-9-17-18(15)24-13(2)23-17/h3-10H,11H2,1-2H3,(H,23,24)(H,25,27)
• InChIKey: QDMMFBAEMYHBIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.207782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6817124
• LogD (pH = 7.4): 3.8311656
• Log P: 3.8335438
• 摩尔折射率: 117.558 cm^3
• 极化性: 40.81465 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: 3.27
• LOG S: -4.76
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4