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

• ChemBase编号: 500253
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)13-10-14(19(4)17-13)15(20)16-8-7-12-6-5-9-18(12)3/h10-12H,5-9H2,1-4H3,(H,16,20)
• InChIKey: DGIIHZLSNSFFMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.022464
• LogD (pH = 7.4): -0.61671793
• Log P: 1.3144845
• 摩尔折射率: 92.7026 cm^3
• 极化性: 30.87056 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 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: -1.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5