N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 683709
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC1CN(CC1)C1CCCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC1CCN(C1)C1CCCCC1)C)C
• InChI: InChI=1S/C20H34N4O/c1-15(2)11-17-12-19(23(3)22-17)20(25)21-13-16-9-10-24(14-16)18-7-5-4-6-8-18/h12,15-16,18H,4-11,13-14H2,1-3H3,(H,21,25)
• InChIKey: MWENZCGZEWVZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1-cyclohexyl-3-pyrrolidinyl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.438568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6345011
• LogD (pH = 7.4): 0.08795297
• Log P: 2.8425827
• 摩尔折射率: 113.7655 cm^3
• 极化性: 39.34825 Å^3
• 极化表面积: 50.16 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: 2.97
• LOG S: -4.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6