1-(azepan-1-yl)-2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 728342
• 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)N1CCCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N4O/c21-16-6-5-14(11-17(16)22)20-15-12-25(10-7-18(15)23-24-20)13-19(27)26-8-3-1-2-4-9-26/h5-6,11H,1-4,7-10,12-13H2,(H,23,24)
• InChIKey: NHICUMCPMBBKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(azepan-1-yl)-2-[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 1-(azepan-1-yl)-2-[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 5-(2-azepan-1-yl-2-oxoethyl)-3-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.3644285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3903148
• LogD (pH = 7.4): 2.590136
• Log P: 2.6818218
• 摩尔折射率: 101.2258 cm^3
• 极化性: 38.856182 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3