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

• ChemBase编号: 384072
• 分子式: C24H25FN6OS
• 平均质量: 464.5583032
• 单一同位素质量: 464.17945867
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C24H25FN6OS/c1-14(2)22-20(23(32)30(5)12-19-13-33-16(4)28-19)11-27-31(22)24-26-10-15(3)21(29-24)17-6-8-18(25)9-7-17/h6-11,13-14H,12H2,1-5H3
• InChIKey: IUELZQWGUCGEDK-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-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-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-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): 4.4754014
• LogD (pH = 7.4): 4.476378
• Log P: 4.4763904
• 摩尔折射率: 127.8084 cm^3
• 极化性: 48.426533 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.02
• LOG S: -6.31
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5