N-cyclohexyl-2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase编号: 705195
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC1CCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(NC1CCCCC1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N4O/c21-16-7-6-13(10-17(16)22)20-15-11-26(9-8-18(15)24-25-20)12-19(27)23-14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H,23,27)(H,24,25)
• InChIKey: CJTKCASEHULGRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: N-cyclohexyl-2-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.060605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8714342
• LogD (pH = 7.4): 2.9043791
• Log P: 2.9624815
• 摩尔折射率: 100.6003 cm^3
• 极化性: 38.856182 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -4.95
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4