N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 496515
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(C(=O)NCC2CN(CC2)C2CCCCC2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C15H24N4O/c20-15(13-9-17-18-10-13)16-8-12-6-7-19(11-12)14-4-2-1-3-5-14/h9-10,12,14H,1-8,11H2,(H,16,20)(H,17,18)
• InChIKey: FHBROHGLDWYPLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• 别名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.406863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2379322
• LogD (pH = 7.4): -1.4678646
• Log P: 0.13567774
• 摩尔折射率: 80.304 cm^3
• 极化性: 30.303797 Å^3
• 极化表面积: 61.02 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: 1.87
• LOG S: -2.81
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4