3-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol

• ChemBase编号: 822637
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c12c(n[nH]c1CCN(C2)CCCO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCCCN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O/c23-12-4-10-22-11-9-18-17(13-22)19(21-20-18)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,23H,4,9-13H2,(H,20,21)
• InChIKey: DHEKSBPMOAAKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol
• IUPAC传统名: 3-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol
• 别名: 3-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.301762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.58135957
• LogD (pH = 7.4): 1.158521
• Log P: 2.3424249
• 摩尔折射率: 93.9577 cm^3
• 极化性: 38.0902 Å^3
• 极化表面积: 52.15 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.52
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4