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

• ChemBase编号: 457523
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC(N1CCCC1)C(C)C
• Canonical SMILES: CC(C(N1CCCC1)CNC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-12(2)14-10-15(20(5)19-14)17(22)18-11-16(13(3)4)21-8-6-7-9-21/h10,12-13,16H,6-9,11H2,1-5H3,(H,18,22)
• InChIKey: UTEGOIYJRWZNOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76237166
• LogD (pH = 7.4): 0.76557124
• Log P: 2.498828
• 摩尔折射率: 101.5814 cm^3
• 极化性: 34.55175 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: 1.48
• LOG S: -2.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6