1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxybutan-2-yl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 481041
• 分子式: C24H24FN5O2S
• 平均质量: 465.5430632
• 单一同位素质量: 465.16347425
• SMILES: n1(c(c(C(=O)NC(COC)CC)cn1)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: COCC(NC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C)CC
• InChI: InChI=1S/C24H24FN5O2S/c1-4-18(14-32-3)28-23(31)19-13-27-30(22(19)20-6-5-11-33-20)24-26-12-15(2)21(29-24)16-7-9-17(25)10-8-16/h5-13,18H,4,14H2,1-3H3,(H,28,31)
• InChIKey: OAOMDFVMUXEDCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxybutan-2-yl)-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-(1-methoxybutan-2-yl)-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: 1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-N-[1-(methoxymethyl)propyl]-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.84

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.650686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.81435
• LogD (pH = 7.4): 4.8143516
• Log P: 4.8143516
• 摩尔折射率: 126.9168 cm^3
• 极化性: 49.667442 Å^3
• 极化表面积: 81.93 Å^2