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

• ChemBase编号: 766892
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(n(ncc1)Cc1cc(Cl)ccc1)NC(=O)c1c(ccnc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nccc1NC(=O)c1cnccc1C
• InChI: InChI=1S/C17H15ClN4O/c1-12-5-7-19-10-15(12)17(23)21-16-6-8-20-22(16)11-13-3-2-4-14(18)9-13/h2-10H,11H2,1H3,(H,21,23)
• InChIKey: PVWUHCWMHHRXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.167861
• LogD (pH = 7.4): 3.2060332
• Log P: 3.2065485
• 摩尔折射率: 102.0499 cm^3
• 极化性: 33.83909 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.79
• LOG S: -3.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4