4-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 378018
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n1c(n[nH]c1C(C)C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: CC(c1[nH]nc(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C
• InChI: InChI=1S/C18H19N7/c1-11(2)16-23-18(25-24-16)14-8-15(22-17-13(14)5-7-20-17)21-10-12-4-3-6-19-9-12/h3-9,11H,10H2,1-2H3,(H2,20,21,22)(H,23,24,25)
• InChIKey: RIBLWEWHRRTMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(5-isopropyl-1H-1,2,4-triazol-3-yl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-isopropyl-1H-1,2,4-triazol-3-yl)-N-(3-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 9.706332
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2178628
• LogD (pH = 7.4): 3.2977097
• Log P: 3.3009372
• 摩尔折射率: 109.8179 cm^3
• 极化性: 37.30247 Å^3
• 极化表面积: 95.17 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: 4
• 质子供体: 3
• Log P: 2.33
• LOG S: -2.32
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 5