1-{3-[(4-methoxyphenyl)methyl]-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: 534446
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12c(n[nH]c1CCN(C(=O)Cn1ncnc1)C2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c2c1CN(CC2)C(=O)Cn1cncn1
• InChI: InChI=1S/C18H20N6O2/c1-26-14-4-2-13(3-5-14)8-17-15-9-23(7-6-16(15)21-22-17)18(25)10-24-12-19-11-20-24/h2-5,11-12H,6-10H2,1H3,(H,21,22)
• InChIKey: CAYJMBJLGWWCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 3-(4-methoxybenzyl)-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: 14.258807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40036017
• LogD (pH = 7.4): 0.40085667
• Log P: 0.40086305
• 摩尔折射率: 109.2098 cm^3
• 极化性: 36.2401 Å^3
• 极化表面积: 88.93 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: 0.71
• LOG S: -2.38
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5