N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 711198
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C17H26N4O2/c1-3-21-10-12(9-16(21)22)17(23)20(2)11-15-13-7-5-4-6-8-14(13)18-19-15/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: XAJSZTMHUWRCKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-ethyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79086965
• LogD (pH = 7.4): 0.79098034
• Log P: 0.79098177
• 摩尔折射率: 89.4972 cm^3
• 极化性: 33.739372 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4