6-(difluoromethyl)-2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 419447
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: n1c([nH]c(=O)cc1C(F)F)c1ccc(CN2Cc3c([nH]nc3)CC2)cc1
• Canonical SMILES: FC(c1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCc2c(C1)cn[nH]2)F
• InChI: InChI=1S/C18H17F2N5O/c19-17(20)15-7-16(26)23-18(22-15)12-3-1-11(2-4-12)9-25-6-5-14-13(10-25)8-21-24-14/h1-4,7-8,17H,5-6,9-10H2,(H,21,24)(H,22,23,26)
• InChIKey: ZLXVWQJWYSTZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(difluoromethyl)-2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(difluoromethyl)-2-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(difluoromethyl)-2-[4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.620569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.999654
• LogD (pH = 7.4): 0.7221717
• Log P: 1.0141964
• 摩尔折射率: 95.7913 cm^3
• 极化性: 34.440372 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3