[1-ethyl-5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol

• ChemBase编号: 377941
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c12c(n(nc1CO)CC)CCN(C2)C(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)C1CCOc2c(C1)cccc2)CC
• InChI: InChI=1S/C20H25N3O3/c1-2-23-18-7-9-22(12-16(18)17(13-24)21-23)20(25)15-8-10-26-19-6-4-3-5-14(19)11-15/h3-6,15,24H,2,7-13H2,1H3
• InChIKey: JJUXLUNAJYTHPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-ethyl-5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• IUPAC传统名: [1-ethyl-5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [1-ethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.9735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1621943
• LogD (pH = 7.4): 1.1622056
• Log P: 1.1622058
• 摩尔折射率: 110.7441 cm^3
• 极化性: 37.95226 Å^3
• 极化表面积: 67.59 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: 1.45
• LOG S: -3.03
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3