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

• ChemBase编号: 600166
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCN1CCCC1)C
• InChI: InChI=1S/C15H26N4O/c1-12(2)10-13-11-14(18(3)17-13)15(20)16-6-9-19-7-4-5-8-19/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: CYGYNVURHQTWOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4254055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2924452
• LogD (pH = 7.4): 0.48122773
• Log P: 1.3833591
• 摩尔折射率: 92.7421 cm^3
• 极化性: 30.870817 Å^3
• 极化表面积: 50.16 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: 0.79
• LOG S: -1.91
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6