5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 633093
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)CC(=C)C
• InChI: InChI=1S/C24H26FN5O2/c1-5-29(14-15(2)3)23(31)18-13-27-30(22(18)16-6-7-16)24-26-11-10-20(28-24)17-8-9-21(32-4)19(25)12-17/h8-13,16H,2,5-7,14H2,1,3-4H3
• InChIKey: AGVGVKPRXLBZKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-(2-methylprop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-(2-methyl-2-propen-1-yl)-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): 4.0851817
• LogD (pH = 7.4): 4.0851884
• Log P: 4.0851884
• 摩尔折射率: 121.882 cm^3
• 极化性: 46.439873 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -6.89
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6