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

• ChemBase编号: 345554
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1ncnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)Cn1cncn1
• InChI: InChI=1S/C23H22N6O/c30-21(14-29-16-24-15-25-29)28-12-11-20-19(13-28)23(27-26-20)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,15-16,22H,11-14H2,(H,26,27)
• InChIKey: QIXIKWHZUVPKGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-(diphenylmethyl)-5-(1H-1,2,4-triazol-1-ylacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.05606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.234987
• LogD (pH = 7.4): 2.2353203
• Log P: 2.2353246
• 摩尔折射率: 127.4161 cm^3
• 极化性: 43.279087 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.91
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5