methyl 5-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 546530
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1Cc2c(OCC1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H21N3O4/c1-25-19(24)17-14-11-22(8-6-15(14)20-21-17)18(23)13-7-9-26-16-5-3-2-4-12(16)10-13/h2-5,13H,6-11H2,1H3,(H,20,21)
• InChIKey: MBGAWNVFVZIMKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.564714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.55689
• LogD (pH = 7.4): 1.5540376
• Log P: 1.556927
• 摩尔折射率: 96.1391 cm^3
• 极化性: 36.35839 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 3