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

• ChemBase编号: 845574
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1ncnc1)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CCn1cncn1
• InChI: InChI=1S/C20H24N6O/c1-2-3-15-4-6-16(7-5-15)20-17-12-25(10-8-18(17)23-24-20)19(27)9-11-26-14-21-13-22-26/h4-7,13-14H,2-3,8-12H2,1H3,(H,23,24)
• InChIKey: SIGLGGBBQZXUJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2651281
• LogD (pH = 7.4): 2.2654672
• Log P: 2.2654715
• 摩尔折射率: 117.14 cm^3
• 极化性: 40.571785 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6