3-chloro-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyridine-4-carboxamide

• ChemBase编号: 829486
• 分子式: C15H19ClN4O
• 平均质量: 306.79056
• 单一同位素质量: 306.12473893
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c(Cl)cncc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccncc1Cl)C)CC
• InChI: InChI=1S/C15H19ClN4O/c1-4-11(5-2)20-14(8-10(3)19-20)18-15(21)12-6-7-17-9-13(12)16/h6-9,11H,4-5H2,1-3H3,(H,18,21)
• InChIKey: HMFCKQUKNLEXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyridine-4-carboxamide
• IUPAC传统名: 3-chloro-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]pyridine-4-carboxamide
• 别名: 3-chloro-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 12.345203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9178784
• LogD (pH = 7.4): 2.9184399
• Log P: 2.9184518
• 摩尔折射率: 95.203 cm^3
• 极化性: 31.659817 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5