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

• ChemBase编号: 326682
• 分子式: C22H19F3N6OS
• 平均质量: 472.4860696
• 单一同位素质量: 472.12931492
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C22H19F3N6OS/c1-12-9-16(14(3)33-12)18-6-8-27-21(29-18)31-13(2)17(11-28-31)20(32)30-19(22(23,24)25)15-5-4-7-26-10-15/h4-11,19H,1-3H3,(H,30,32)
• InChIKey: CORUFFZSKJREDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,5-dimethylthiophen-3-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-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-[4-(2,5-dimethyl-3-thienyl)-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: 13.479252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6540594
• LogD (pH = 7.4): 4.7142816
• Log P: 4.715121
• 摩尔折射率: 119.7134 cm^3
• 极化性: 44.315018 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -7.27
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5