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

• ChemBase编号: 638926
• 分子式: C25H21F3N6O2
• 平均质量: 494.4684496
• 单一同位素质量: 494.1678086
• SMILES: n1(c(c(C(=O)NC(C(F)(F)F)c2cnccc2)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C1CC1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C25H21F3N6O2/c1-36-20-7-3-2-6-17(20)19-10-12-30-24(32-19)34-21(15-8-9-15)18(14-31-34)23(35)33-22(25(26,27)28)16-5-4-11-29-13-16/h2-7,10-15,22H,8-9H2,1H3,(H,33,35)
• InChIKey: XWOGHSLVMFGKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-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-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-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: 13.380516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8479962
• LogD (pH = 7.4): 3.908216
• Log P: 3.9090555
• 摩尔折射率: 126.1516 cm^3
• 极化性: 47.555206 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: 2.76
• LOG S: -6.78
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6