N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 764368
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(NC(=O)c2n[nH]cc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(c1cc[nH]n1)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C15H22N4O2/c20-14-8-12(17-15(21)13-6-7-16-18-13)10-19(14)9-11-4-2-1-3-5-11/h6-7,11-12H,1-5,8-10H2,(H,16,18)(H,17,21)
• InChIKey: YBJFMSNSYZUAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0954739
• LogD (pH = 7.4): 1.0914539
• Log P: 1.0955274
• 摩尔折射率: 79.1943 cm^3
• 极化性: 30.025215 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 0.24
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4