N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 770695
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1CN(C(=O)C1)C(C)(C)C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC1CC(=O)N(C1)C(C)(C)C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-7-8-14-10-15(21(6)19-14)17(24)20(5)11-13-9-16(23)22(12-13)18(2,3)4/h10,13H,7-9,11-12H2,1-6H3
• InChIKey: CWPVOBPVZATJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-N,1-dimethyl-3-propyl-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): 1.0819385
• LogD (pH = 7.4): 1.0820274
• Log P: 1.0820285
• 摩尔折射率: 106.5305 cm^3
• 极化性: 36.09111 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.34
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6