1-[(5-{[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,4-dimethylphenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 589444
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc(c(cc1C)C)Cn1ncnc1)c1occc1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCc2c(C1)c(n[nH]2)c1ccco1)Cn1cncn1
• InChI: InChI=1S/C22H24N6O/c1-15-8-16(2)18(11-28-14-23-13-24-28)9-17(15)10-27-6-5-20-19(12-27)22(26-25-20)21-4-3-7-29-21/h3-4,7-9,13-14H,5-6,10-12H2,1-2H3,(H,25,26)
• InChIKey: QABDSXSLSSFCGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,4-dimethylphenyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(5-{[3-(furan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,4-dimethylphenyl)methyl]-1,2,4-triazole
• 别名: 5-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-(2-furyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.826569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2423956
• LogD (pH = 7.4): 2.8908298
• Log P: 3.2604666
• 摩尔折射率: 126.1258 cm^3
• 极化性: 43.445915 Å^3
• 极化表面积: 75.77 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: 3.65
• LOG S: -4.14
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 5