3-(3-methylbutyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 435484
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n12c(nnn1)ccc(C(=O)N1Cc3c([nH]nc3CCC(C)C)CC1)c2
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1ccc2n(c1)nnn2)C
• InChI: InChI=1S/C17H21N7O/c1-11(2)3-5-14-13-10-23(8-7-15(13)19-18-14)17(25)12-4-6-16-20-21-22-24(16)9-12/h4,6,9,11H,3,5,7-8,10H2,1-2H3,(H,18,19)
• InChIKey: YTIPMCIBZFBAJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3-methylbutyl)-5-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 6-{[3-(3-methylbutyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}tetrazolo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.450108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8682488
• LogD (pH = 7.4): 1.8688253
• Log P: 1.8688327
• 摩尔折射率: 107.5891 cm^3
• 极化性: 34.726234 Å^3
• 极化表面积: 92.07 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.24
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4