1-cyclopentyl-5-oxo-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 700583
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1(nc(c(c1C)C)C)CCNC(=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CCCC1)NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-12-13(2)20-22(14(12)3)9-8-19-18(24)15-10-17(23)21(11-15)16-6-4-5-7-16/h15-16H,4-11H2,1-3H3,(H,19,24)
• InChIKey: FHWGNQRHBLTYNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-[2-(trimethyl-1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-[2-(trimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.626133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8654363
• LogD (pH = 7.4): 0.8680544
• Log P: 0.8680879
• 摩尔折射率: 104.1474 cm^3
• 极化性: 35.500515 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.74
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5