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

• ChemBase编号: 526102
• 分子式: C15H14ClN5O
• 平均质量: 315.75756
• 单一同位素质量: 315.08868777
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)c1[nH]cnc1
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)c1cnc[nH]1)C
• InChI: InChI=1S/C15H14ClN5O/c1-10-6-19-21(8-11-3-2-4-12(16)5-11)14(10)20-15(22)13-7-17-9-18-13/h2-7,9H,8H2,1H3,(H,17,18)(H,20,22)
• InChIKey: JTHZJYICTIWGNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.972756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1310852
• LogD (pH = 7.4): 2.2140226
• Log P: 2.2257519
• 摩尔折射率: 97.0391 cm^3
• 极化性: 31.58751 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: 1.94
• LOG S: -3.16
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4