[1-ethyl-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: 545184
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(n(nc1CO)CC)CCN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)CC1CCOc2c(C1)cccc2)CC
• InChI: InChI=1S/C20H27N3O2/c1-2-23-19-7-9-22(13-17(19)18(14-24)21-23)12-15-8-10-25-20-6-4-3-5-16(20)11-15/h3-6,15,24H,2,7-14H2,1H3
• InChIKey: WASMCOVNWHMIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-ethyl-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: [1-ethyl-5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]methanol
• 别名: [1-ethyl-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: 14.0121975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8259935
• LogD (pH = 7.4): 0.9422815
• Log P: 1.9360925
• 摩尔折射率: 111.0157 cm^3
• 极化性: 38.106487 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.65
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4