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

• ChemBase编号: 558850
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1nc([nH]n1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H22N6O/c1-14-23-20(26-24-14)9-10-21(29)28-12-11-19-18(13-28)22(27-25-19)17-8-4-6-15-5-2-3-7-16(15)17/h2-8H,9-13H2,1H3,(H,25,27)(H,23,24,26)
• InChIKey: SCBQMMBIYULUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-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-1H-1,2,4-triazol-3-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-1,2,4-triazol-3-yl)propanoyl]-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.131249
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6153903
• LogD (pH = 7.4): 2.608486
• Log P: 2.6162586
• 摩尔折射率: 113.3054 cm^3
• 极化性: 44.420815 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4