3-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 359224
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(n[nH]c2CC1)CC(C)(C)C
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCc2c(C1)c(n[nH]2)CC(C)(C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,3)9-15-12-10-23(8-7-14(12)21-22-15)19(25)13-11-26-17-6-4-5-16(24)18(13)17/h11H,4-10H2,1-3H3,(H,21,22)
• InChIKey: LFVXTSCWLAKHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2,2-dimethylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[3-(2,2-dimethylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.327615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.106314
• LogD (pH = 7.4): 2.1068358
• Log P: 2.1068425
• 摩尔折射率: 100.184 cm^3
• 极化性: 37.07166 Å^3
• 极化表面积: 79.2 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: 2.51
• LOG S: -3.93
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3