2-(2-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 363635
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(n[nH]c2CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCCCC1)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C23H27N5O2/c1-15-17-9-5-6-10-18(17)23(30)28(26-15)14-21(29)27-12-11-20-19(13-27)22(25-24-20)16-7-3-2-4-8-16/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3,(H,24,25)
• InChIKey: DSDFUGVTTNDVQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{3-cyclohexyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-[2-(3-cyclohexyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.345483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.181389
• LogD (pH = 7.4): 2.1818151
• Log P: 2.1818206
• 摩尔折射率: 115.9844 cm^3
• 极化性: 43.1639 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.83
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 3