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

• ChemBase编号: 654440
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)C2Cc3c(OCC2)cccc3)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H19N3O2/c21-17(20-7-5-15-14(11-20)10-18-19-15)13-6-8-22-16-4-2-1-3-12(16)9-13/h1-4,10,13H,5-9,11H2,(H,18,19)
• InChIKey: MQOXTPXMJSHBQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64376
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.706069
• LogD (pH = 7.4): 1.7061225
• Log P: 1.7061235
• 摩尔折射率: 83.9201 cm^3
• 极化性: 31.886553 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.15
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1