2-methyl-3-(2-oxo-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 694684
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1(c2c(c(c1C)CC(=O)N1Cc3c([nH]nc3)CC1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1
• InChI: InChI=1S/C22H28N4O3/c1-14-17(10-21(28)25-8-7-18-15(12-25)11-23-24-18)22-19(5-2-6-20(22)27)26(14)13-16-4-3-9-29-16/h11,16H,2-10,12-13H2,1H3,(H,23,24)
• InChIKey: SIVOSWVDMJJSRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-(2-oxo-2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 2-methyl-3-(2-oxo-2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-4-one
• 别名: 2-methyl-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]-1-(tetrahydro-2-furanylmethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 12.975743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.004842
• LogD (pH = 7.4): 1.0049297
• Log P: 1.0049319
• 摩尔折射率: 111.9388 cm^3
• 极化性: 41.689186 Å^3
• 极化表面积: 80.22 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.94
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4