1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 326309
• 分子式: C21H22F2N4OS
• 平均质量: 416.4873864
• 单一同位素质量: 416.14823878
• SMILES: c1(c(C2CN(C(=O)CCc3c(ncs3)C)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CCc1scnc1C
• InChI: InChI=1S/C21H22F2N4OS/c1-13-19(29-12-24-13)6-7-20(28)27-8-2-3-15(11-27)21-16(10-25-26-21)14-4-5-17(22)18(23)9-14/h4-5,9-10,12,15H,2-3,6-8,11H2,1H3,(H,25,26)
• InChIKey: UMKNKVILMDAYCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.085123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0097823
• LogD (pH = 7.4): 3.0101762
• Log P: 3.0101812
• 摩尔折射率: 109.2179 cm^3
• 极化性: 41.776134 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -6.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5