N,N-dimethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 420822
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C24H30N4/c1-18-8-10-22(11-9-18)28-16-21(15-27-13-12-23(17-27)26(3)4)24(25-28)20-7-5-6-19(2)14-20/h5-11,14,16,23H,12-13,15,17H2,1-4H3
• InChIKey: FCHRAMLCFOMRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinamine

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3915322
• LogD (pH = 7.4): 2.7982705
• Log P: 5.027226
• 摩尔折射率: 118.3947 cm^3
• 极化性: 47.259533 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.49
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5