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

• ChemBase编号: 580944
• 分子式: C22H19F3N6O2S
• 平均质量: 488.4854696
• 单一同位素质量: 488.12422954
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)COC)c1nc(c2sccc2)c(cn1)C
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C22H19F3N6O2S/c1-13-9-27-21(29-18(13)17-6-4-8-34-17)31-16(12-33-2)15(11-28-31)20(32)30-19(22(23,24)25)14-5-3-7-26-10-14/h3-11,19H,12H2,1-2H3,(H,30,32)
• InChIKey: PZPSBMZMIVTQKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.9329195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4686894
• LogD (pH = 7.4): 3.5289032
• Log P: 3.5297434
• 摩尔折射率: 120.721 cm^3
• 极化性: 45.216568 Å^3
• 极化表面积: 94.82 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: 7
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.41
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6