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

• ChemBase编号: 354156
• 分子式: C23H23FN6OS
• 平均质量: 450.5317232
• 单一同位素质量: 450.16380861
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C23H23FN6OS/c1-14(2)21-19(22(31)29(4)11-18-12-32-13-26-18)10-27-30(21)23-25-9-15(3)20(28-23)16-5-7-17(24)8-6-16/h5-10,12-14H,11H2,1-4H3
• InChIKey: OACKVPOUHJNNTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-methyl-5-(propan-2-yl)-N-(1,3-thiazol-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-N-methyl-N-(1,3-thiazol-4-ylmethyl)-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): 4.3531747
• LogD (pH = 7.4): 4.353324
• Log P: 4.353326
• 摩尔折射率: 123.3677 cm^3
• 极化性: 46.669655 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: 3.52
• LOG S: -5.79
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5