5-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 647533
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: n1(c2c(c3cc(C(=O)N)cnc3)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C17H15ClN4O/c1-10-5-11(2)22(21-10)16-7-14(18)3-4-15(16)12-6-13(17(19)23)9-20-8-12/h3-9H,1-2H3,(H2,19,23)
• InChIKey: WMGPZOWYVVXZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: 5-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenyl]pyridine-3-carboxamide
• 别名: 5-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.533617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2711618
• LogD (pH = 7.4): 2.2741952
• Log P: 2.2742338
• 摩尔折射率: 91.0234 cm^3
• 极化性: 35.678394 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3