N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 640966
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n1(c(nnc1C)SCCNc1nc2[nH]ccc2cc1)CC
• Canonical SMILES: CCn1c(SCCNc2ccc3c(n2)[nH]cc3)nnc1C
• InChI: InChI=1S/C14H18N6S/c1-3-20-10(2)18-19-14(20)21-9-8-15-12-5-4-11-6-7-16-13(11)17-12/h4-7H,3,8-9H2,1-2H3,(H2,15,16,17)
• InChIKey: DLZWEGSXVAOHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.506557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0930718
• LogD (pH = 7.4): 1.7460928
• Log P: 1.7681627
• 摩尔折射率: 89.2289 cm^3
• 极化性: 32.75797 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.4
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6