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

• ChemBase编号: 508786
• 分子式: C24H24FN5O2
• 平均质量: 433.4780632
• 单一同位素质量: 433.19140325
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C1CC1)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC)CC=C
• InChI: InChI=1S/C24H24FN5O2/c1-4-12-29(13-5-2)23(31)18-15-27-30(22(18)16-6-7-16)24-26-11-10-20(28-24)17-8-9-21(32-3)19(25)14-17/h4-5,8-11,14-16H,1-2,6-7,12-13H2,3H3
• InChIKey: GKIXWZVVUWNCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N,N-bis(prop-2-en-1-yl)pyrazole-4-carboxamide
• 别名: N,N-diallyl-5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-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): 4.2162623
• LogD (pH = 7.4): 4.216269
• Log P: 4.216269
• 摩尔折射率: 122.0141 cm^3
• 极化性: 46.19676 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9
• 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: -5.76
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8