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

• ChemBase编号: 403675
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c([nH]nc1CO)CCN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-12-17-15-11-21(7-5-16(15)19-20-17)10-13-6-8-23-18-4-2-1-3-14(18)9-13/h1-4,13,22H,5-12H2,(H,19,20)
• InChIKey: HURGGDAVSXIDGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.238468
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2989407
• LogD (pH = 7.4): 0.47004524
• Log P: 1.4556085
• 摩尔折射率: 91.0511 cm^3
• 极化性: 34.504387 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.92
• LOG S: -2.12
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3