5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 441549
• 分子式: C22H24FN5O2S
• 平均质量: 441.5216632
• 单一同位素质量: 441.16347425
• SMILES: n1(c(c(cn1)C(=O)NCCCSC)C1CC1)c1nc(c2cc(c(cc2)OC)F)ccn1
• Canonical SMILES: CSCCCNC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C22H24FN5O2S/c1-30-19-7-6-15(12-17(19)23)18-8-10-25-22(27-18)28-20(14-4-5-14)16(13-26-28)21(29)24-9-3-11-31-2/h6-8,10,12-14H,3-5,9,11H2,1-2H3,(H,24,29)
• InChIKey: CFPRYMLAAIQEHF-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-[3-(methylsulfanyl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-N-[3-(methylsulfanyl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-N-[3-(methylthio)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5383227
• LogD (pH = 7.4): 3.5383294
• Log P: 3.5383296
• 摩尔折射率: 120.6293 cm^3
• 极化性: 46.070892 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 2.98
• LOG S: -6.97
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7