1-methyl-3-(2-methylpropyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 777179
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCC(=O)N1CCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCC(=O)N1CCCC1)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)10-13-11-14(19(3)18-13)16(22)17-7-6-15(21)20-8-4-5-9-20/h11-12H,4-10H2,1-3H3,(H,17,22)
• InChIKey: YNIAIFMGYJVYPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[3-oxo-3-(1-pyrrolidinyl)propyl]-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.436283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72003216
• LogD (pH = 7.4): 0.720119
• Log P: 0.7201202
• 摩尔折射率: 97.1226 cm^3
• 极化性: 32.41879 Å^3
• 极化表面积: 67.23 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: 0.74
• LOG S: -2.07
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6