N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 607922
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C2CCCCCC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CC(=O)N(C1)C1CCCCCC1)C
• InChI: InChI=1S/C19H30N4O2/c1-3-10-22-13-17(14(2)21-22)19(25)20-15-11-18(24)23(12-15)16-8-6-4-5-7-9-16/h13,15-16H,3-12H2,1-2H3,(H,20,25)
• InChIKey: BUSZZHDCVIVXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.578795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.973474
• LogD (pH = 7.4): 1.9736077
• Log P: 1.9736097
• 摩尔折射率: 108.5166 cm^3
• 极化性: 37.205135 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3