ethyl 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 446812
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c12c(nn(c1CCN(C(=O)C1=C(OCCO1)C)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1=C(C)OCCO1)CCc1ccccc1
• InChI: InChI=1S/C23H27N3O5/c1-3-29-23(28)20-18-15-25(22(27)21-16(2)30-13-14-31-21)11-10-19(18)26(24-20)12-9-17-7-5-4-6-8-17/h4-8H,3,9-15H2,1-2H3
• InChIKey: DGRHOOUOZZRKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6335465
• LogD (pH = 7.4): 1.6335468
• Log P: 1.6335468
• 摩尔折射率: 128.7876 cm^3
• 极化性: 44.033257 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.76
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5