N,1-dimethyl-3-(2-methylpropyl)-N-[3-(pyrrolidin-1-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 387959
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(CCC(N1CCCC1)C)C
• Canonical SMILES: CC(N1CCCC1)CCN(C(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C18H32N4O/c1-14(2)12-16-13-17(21(5)19-16)18(23)20(4)11-8-15(3)22-9-6-7-10-22/h13-15H,6-12H2,1-5H3
• InChIKey: PMYIHUOVZKQLDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.315578
• LogD (pH = 7.4): -0.07608582
• Log P: 2.08357
• 摩尔折射率: 106.923 cm^3
• 极化性: 36.39341 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7