N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 391609
• 分子式: C24H24FN5O2S
• 平均质量: 465.5430632
• 单一同位素质量: 465.16347425
• SMILES: n1(c(c(cn1)C(=O)NCCCOCC)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: CCOCCCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H24FN5O2S/c1-3-32-12-5-11-26-23(31)19-15-28-30(22(19)20-6-4-13-33-20)24-27-14-16(2)21(29-24)17-7-9-18(25)10-8-17/h4,6-10,13-15H,3,5,11-12H2,1-2H3,(H,26,31)
• InChIKey: GJJPMNYTRSRFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(thiophen-2-yl)pyrazole-4-carboxamide
• 别名: N-(3-ethoxypropyl)-1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2920203
• LogD (pH = 7.4): 4.2920218
• Log P: 4.292022
• 摩尔折射率: 127.588 cm^3
• 极化性: 49.667446 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: 4.37
• LOG S: -7.76
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7