2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 731387
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(n(nc1)CCO)CN(C2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: OCCn1ncc2c1CN(C2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-7-6-21-17-13-20(12-16(17)10-19-21)11-14-5-8-23-18-4-2-1-3-15(18)9-14/h1-4,10,14,22H,5-9,11-13H2
• InChIKey: NBYAIFRBLLULST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1909835
• LogD (pH = 7.4): 1.3010137
• Log P: 1.5151007
• 摩尔折射率: 101.4003 cm^3
• 极化性: 34.504208 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: 1.57
• LOG S: -1.82
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4