N,1-dimethyl-5-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 865979
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: O=C(c1cc(n(n1)C)c1ccccc1)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-25(16-18-13-14-27(17-18)20-11-7-4-8-12-20)23(28)21-15-22(26(2)24-21)19-9-5-3-6-10-19/h3-12,15,18H,13-14,16-17H2,1-2H3
• InChIKey: SKLNUVOBUPCARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-5-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-5-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: N,1-dimethyl-5-phenyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4761755
• LogD (pH = 7.4): 3.625413
• Log P: 3.6276903
• 摩尔折射率: 124.5427 cm^3
• 极化性: 43.769535 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5