5-(3,5-dimethyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 559570
• 分子式: C14H14N8
• 平均质量: 294.31456
• 单一同位素质量: 294.13414249
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(n(cc2)C)ncc1)C
• Canonical SMILES: Cc1nn(c(c1c1ccnc2c1ccn2C)C)c1[nH]nnn1
• InChI: InChI=1S/C14H14N8/c1-8-12(9(2)22(18-8)14-16-19-20-17-14)10-4-6-15-13-11(10)5-7-21(13)3/h4-7H,1-3H3,(H,16,17,19,20)
• InChIKey: POGDEBXCVMHHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(3,5-dimethyl-4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrazol-1-yl)-1H-1,2,3,4-tetrazole
• 别名: 4-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 5.7546606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2461767
• LogD (pH = 7.4): 0.1062893
• Log P: 1.4494886
• 摩尔折射率: 84.8099 cm^3
• 极化性: 31.686317 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.78
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 2