3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 321926
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(Nc1cccn2c1nc(n2)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C14H16N8O/c1-9-16-13-10(4-2-7-22(13)20-9)17-14(23)15-8-12-19-18-11-5-3-6-21(11)12/h2,4,7H,3,5-6,8H2,1H3,(H2,15,17,23)
• InChIKey: OMJVSWLQBNKNDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.183405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3677442
• LogD (pH = 7.4): 0.36818653
• Log P: 0.36826205
• 摩尔折射率: 97.1558 cm^3
• 极化性: 30.43111 Å^3
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.16
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 3