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

• ChemBase编号: 407491
• 分子式: C21H17F3N6O2S
• 平均质量: 474.4588896
• 单一同位素质量: 474.10857947
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)COC)c1nc(c2sccc2)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C21H17F3N6O2S/c1-32-12-16-14(19(31)29-18(21(22,23)24)13-4-2-7-25-10-13)11-27-30(16)20-26-8-6-15(28-20)17-5-3-9-33-17/h2-11,18H,12H2,1H3,(H,29,31)
• InChIKey: NVFFJVMFSIUECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-[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-[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-[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): 2.955268
• LogD (pH = 7.4): 3.015482
• Log P: 3.016322
• 摩尔折射率: 115.6798 cm^3
• 极化性: 43.469944 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: 2.54
• LOG S: -6.05
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6