1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 334551
• 分子式: C25H27FN6OS
• 平均质量: 478.5848832
• 单一同位素质量: 478.19510873
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(C(c1nc(cs1)C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N(C(c1scc(n1)C)C)C
• InChI: InChI=1S/C25H27FN6OS/c1-14(2)22-20(24(33)31(6)17(5)23-29-16(4)13-34-23)12-28-32(22)25-27-11-15(3)21(30-25)18-7-9-19(26)10-8-18/h7-14,17H,1-6H3
• InChIKey: UAALWYKZKQTFEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.045021
• LogD (pH = 7.4): 5.045153
• Log P: 5.0451546
• 摩尔折射率: 132.3023 cm^3
• 极化性: 50.26435 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.33
• LOG S: -6.62
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5