3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 722558
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nnnc1C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)CCn1nnnc1C
• InChI: InChI=1S/C21H21N7O/c1-14-22-25-26-28(14)12-10-20(29)27-11-9-19-18(13-27)21(24-23-19)17-8-4-6-15-5-2-3-7-16(15)17/h2-8H,9-13H2,1H3,(H,23,24)
• InChIKey: QTSFOLMVRHMZOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.08
• LOG S: -3.8
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.6135068
• LogD (pH = 7.4): 1.6135787
• Log P: 1.6135798
• 摩尔折射率: 123.1868 cm^3
• 极化性: 43.54056 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.985649
• 质子受体: 5
• 质子供体: 1