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

• ChemBase编号: 762698
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)c1ncccc1O
• Canonical SMILES: Clc1ccccc1Cn1ncc(c1NC(=O)c1ncccc1O)C
• InChI: InChI=1S/C17H15ClN4O2/c1-11-9-20-22(10-12-5-2-3-6-13(12)18)16(11)21-17(24)15-14(23)7-4-8-19-15/h2-9,23H,10H2,1H3,(H,21,24)
• InChIKey: IDFCKDZSEHUYRG-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}-3-hydroxypyridine-2-carboxamide
• IUPAC传统名: N-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-hydroxypyridine-2-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-hydroxypyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2500005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.281291
• LogD (pH = 7.4): 2.9203658
• Log P: 3.2888334
• 摩尔折射率: 103.6588 cm^3
• 极化性: 34.481724 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -4.72
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4