4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 395782
• 分子式: C14H15N9
• 平均质量: 309.3292
• 单一同位素质量: 309.14504153
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(c1)NC)[nH]cc2)C
• Canonical SMILES: CNc1nc2[nH]ccc2c(c1)c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C14H15N9/c1-7-12(8(2)23(20-7)14-18-21-22-19-14)10-6-11(15-3)17-13-9(10)4-5-16-13/h4-6H,1-3H3,(H2,15,16,17)(H,18,19,21,22)
• InChIKey: QZQXJNDICJGKKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-N-methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 5.938292
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8180882
• LogD (pH = 7.4): -0.055477258
• Log P: 0.74790436
• 摩尔折射率: 90.4205 cm^3
• 极化性: 32.904133 Å^3
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.14
• 极化表面积: 112.99 Å^2
• 可自由旋转的化学键: 3