1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 779280
• 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)NCCc1ccc(F)cc1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O2S/c1-15-12-19(16(2)33-15)21-9-11-27-24(29-21)30-22(14-32-3)20(13-28-30)23(31)26-10-8-17-4-6-18(25)7-5-17/h4-7,9,11-13H,8,10,14H2,1-3H3,(H,26,31)
• InChIKey: VKJLPOWAYMZNDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-N-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0377655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.945508
• LogD (pH = 7.4): 4.945509
• Log P: 4.94551
• 摩尔折射率: 128.0163 cm^3
• 极化性: 48.2441 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 3.73
• LOG S: -7.32
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7