5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 682729
• 分子式: C24H21F3N6O3
• 平均质量: 498.4571496
• 单一同位素质量: 498.16272322
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)COC)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1OC)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C24H21F3N6O3/c1-35-14-19-17(22(34)32-21(24(25,26)27)15-6-5-10-28-12-15)13-30-33(19)23-29-11-9-18(31-23)16-7-3-4-8-20(16)36-2/h3-13,21H,14H2,1-2H3,(H,32,34)
• InChIKey: CNHIYORGVGOGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-(methoxymethyl)-1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0204487
• LogD (pH = 7.4): 3.0806625
• Log P: 3.0815027
• 摩尔折射率: 125.2531 cm^3
• 极化性: 47.250122 Å^3
• 极化表面积: 104.05 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: 8
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.74
• 极化表面积: 104.05 Å^2
• 可自由旋转的化学键: 6