3-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]pyridine-2-carboxamide

• ChemBase编号: 684709
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1ncccc1C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1ncccc1C)C)CC
• InChI: InChI=1S/C16H22N4O/c1-5-13(6-2)20-15(12(4)10-18-20)19-16(21)14-11(3)8-7-9-17-14/h7-10,13H,5-6H2,1-4H3,(H,19,21)
• InChIKey: PKWDWFRTJCLVIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.212967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.595661
• LogD (pH = 7.4): 3.5957286
• Log P: 3.59573
• 摩尔折射率: 95.5171 cm^3
• 极化性: 31.51106 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: 2.18
• LOG S: -3.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5