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

• ChemBase编号: 533405
• 分子式: C22H18FN5OS
• 平均质量: 419.4746232
• 单一同位素质量: 419.12160944
• SMILES: n1(c(c(cn1)C(=O)NCC=C)c1sccc1)c1nc(c(cn1)C)c1ccc(cc1)F
• Canonical SMILES: C=CCNC(=O)c1cnn(c1c1cccs1)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H18FN5OS/c1-3-10-24-21(29)17-13-26-28(20(17)18-5-4-11-30-18)22-25-12-14(2)19(27-22)15-6-8-16(23)9-7-15/h3-9,11-13H,1,10H2,2H3,(H,24,29)
• InChIKey: IEGNKLBRJYUIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.591742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.653478
• LogD (pH = 7.4): 4.6534796
• Log P: 4.6534796
• 摩尔折射率: 116.0932 cm^3
• 极化性: 45.047474 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.15
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6