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

• ChemBase编号: 464353
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c(n[nH]c2)CCN(C1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C17H21N3O/c1-2-4-17-14(3-1)9-13(6-8-21-17)11-20-7-5-16-15(12-20)10-18-19-16/h1-4,10,13H,5-9,11-12H2,(H,18,19)
• InChIKey: QQUPTXOOAUVXAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.784202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28123426
• LogD (pH = 7.4): 1.4874312
• Log P: 2.4800103
• 摩尔折射率: 84.1917 cm^3
• 极化性: 32.049377 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.77
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2