1-tert-butyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 403294
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c(n(nc1C)CC)C)C(C)(C)C
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CC(=O)N(C1)C(C)(C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-7-22-13(3)15(12(2)20-22)8-9-19-17(24)14-10-16(23)21(11-14)18(4,5)6/h14H,7-11H2,1-6H3,(H,19,24)
• InChIKey: KBJAGVVITIFYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7377405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6198099
• LogD (pH = 7.4): 0.6221162
• Log P: 0.62214565
• 摩尔折射率: 106.5258 cm^3
• 极化性: 36.21798 Å^3
• 极化表面积: 67.23 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: 0.98
• LOG S: -2.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6