N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 658818
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-19(17(22)15-10-18-20(2)13-15)11-14-8-9-21(12-14)16-6-4-3-5-7-16/h3-7,10,13-14H,8-9,11-12H2,1-2H3
• InChIKey: KJDIHWPIWDMQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: N,1-dimethyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5230861
• LogD (pH = 7.4): 1.672336
• Log P: 1.6746135
• 摩尔折射率: 99.901 cm^3
• 极化性: 32.790535 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4