5-(cyclohex-3-ene-1-carbonyl)-3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 331029
• 分子式: C19H19F2N3O
• 平均质量: 343.3704664
• 单一同位素质量: 343.14961868
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CC=CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C1CCC=CC1
• InChI: InChI=1S/C19H19F2N3O/c20-15-7-6-13(10-16(15)21)18-14-11-24(9-8-17(14)22-23-18)19(25)12-4-2-1-3-5-12/h1-2,6-7,10,12H,3-5,8-9,11H2,(H,22,23)
• InChIKey: XGALWPJAOOFGNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-3-ene-1-carbonyl)-3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(cyclohex-3-ene-1-carbonyl)-3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(3-cyclohexen-1-ylcarbonyl)-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.0383
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2468834
• LogD (pH = 7.4): 3.246968
• Log P: 3.2469692
• 摩尔折射率: 93.3726 cm^3
• 极化性: 35.322094 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -5.08
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2