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

• ChemBase编号: 325597
• 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([C@@H]1CN(CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N([C@H]1CCN(C1)Cc1ccccc1)C)c1cc(n(n1)C)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-25(20-13-14-27(17-20)16-18-9-5-3-6-10-18)23(28)21-15-22(26(2)24-21)19-11-7-4-8-12-19/h3-12,15,20H,13-14,16-17H2,1-2H3/t20-/m0/s1
• InChIKey: KHYONOXYIXUWOD-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N,1-dimethyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N,1-dimethyl-5-phenylpyrazole-3-carboxamide
• 别名: N-[(3S)-1-benzylpyrrolidin-3-yl]-N,1-dimethyl-5-phenyl-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): 0.7895074
• LogD (pH = 7.4): 2.561184
• Log P: 3.3434947
• 摩尔折射率: 123.6732 cm^3
• 极化性: 44.164993 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: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5