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

• ChemBase编号: 313470
• 分子式: C15H14ClN5O
• 平均质量: 315.75756
• 单一同位素质量: 315.08868777
• SMILES: c1(n(ccn1)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC(=O)c1nccn1C
• InChI: InChI=1S/C15H14ClN5O/c1-21-7-6-17-14(21)15(22)18-8-11-9-19-20-13(11)10-2-4-12(16)5-3-10/h2-7,9H,8H2,1H3,(H,18,22)(H,19,20)
• InChIKey: MUOREFNVACTRFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4424515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.194258
• LogD (pH = 7.4): 2.1960664
• Log P: 2.1960907
• 摩尔折射率: 85.2308 cm^3
• 极化性: 32.804787 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: 1.83
• LOG S: -3.07
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4