2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 378212
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(c2cc(C(=O)NC(C)C)ccn2)c([nH]nc1C)C
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H18N4O/c1-8(2)16-14(19)11-5-6-15-12(7-11)13-9(3)17-18-10(13)4/h5-8H,1-4H3,(H,16,19)(H,17,18)
• InChIKey: SRMDMOILPMKCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-isopropylpyridine-4-carboxamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.1124735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.269903
• LogD (pH = 7.4): 1.2714441
• Log P: 1.2714639
• 摩尔折射率: 75.2364 cm^3
• 极化性: 29.075771 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.6
• LOG S: -2.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3