1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 731046
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)NCc2n3c(nn2)CCCC3)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1nc(cc1C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C19H23N7O/c1-13-11-14(2)26(24-13)16-8-4-3-7-15(16)21-19(27)20-12-18-23-22-17-9-5-6-10-25(17)18/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3,(H2,20,21,27)
• InChIKey: QICDMCUWERFOFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• IUPAC传统名: 1-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.576214
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2532154
• LogD (pH = 7.4): 1.2548435
• Log P: 1.2548671
• 摩尔折射率: 106.5416 cm^3
• 极化性: 38.96046 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.89
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4