2-(6-chloropyridin-3-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 836014
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)Cc1cnc(Cl)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1ccc(nc1)Cl)C)CC
• InChI: InChI=1S/C16H21ClN4O/c1-4-13(5-2)21-15(8-11(3)20-21)19-16(22)9-12-6-7-14(17)18-10-12/h6-8,10,13H,4-5,9H2,1-3H3,(H,19,22)
• InChIKey: HOWMDRQDEUQCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloropyridin-3-yl)-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(6-chloropyridin-3-yl)-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]acetamide
• 别名: 2-(6-chloropyridin-3-yl)-N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.398649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1181843
• LogD (pH = 7.4): 3.1187863
• Log P: 3.1187944
• 摩尔折射率: 100.3157 cm^3
• 极化性: 33.543255 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6