(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 520986
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)cc(n[nH]1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-16-9-11-17(12-10-16)19-14-27(15-22(19)26(2)3)23(28)21-13-20(24-25-21)18-7-5-4-6-8-18/h4-13,19,22H,14-15H2,1-3H3,(H,24,25)/t19-,22+/m0/s1
• InChIKey: FRJHUCPQLWZYEY-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 9.434021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7123558
• LogD (pH = 7.4): 2.4514904
• Log P: 3.3454478
• 摩尔折射率: 113.3972 cm^3
• 极化性: 44.17427 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4