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

• ChemBase编号: 433912
• 分子式: C20H15F3N6O2
• 平均质量: 428.3673096
• 单一同位素质量: 428.12085841
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C)c1nc(c2occc2)ccn1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1ccco1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H15F3N6O2/c1-12-14(18(30)28-17(20(21,22)23)13-4-2-7-24-10-13)11-26-29(12)19-25-8-6-15(27-19)16-5-3-9-31-16/h2-11,17H,1H3,(H,28,30)
• InChIKey: WOFUGWACRKVPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6421425
• LogD (pH = 7.4): 2.7023647
• Log P: 2.703204
• 摩尔折射率: 104.8859 cm^3
• 极化性: 39.05922 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.95
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5