1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 415149
• 分子式: C25H25FN6OS
• 平均质量: 476.5690032
• 单一同位素质量: 476.17945867
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)c1sccc1)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C25H25FN6OS/c1-16-13-27-25(29-22(16)17-6-8-18(26)9-7-17)32-23(21-5-4-12-34-21)20(14-28-32)24(33)31-11-10-19(15-31)30(2)3/h4-9,12-14,19H,10-11,15H2,1-3H3
• InChIKey: GSUVUOOWIVUPRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazole-4-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazol-4-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0165486
• LogD (pH = 7.4): 2.6868794
• Log P: 4.1127524
• 摩尔折射率: 132.4129 cm^3
• 极化性: 51.612244 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4