1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole

• ChemBase编号: 503889
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2nnn(c2)CCn2nc(c(c2C)CC)C)nc(n2c1cccc2)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H23N7/c1-5-16-13(2)22-26(14(16)3)11-10-24-12-17(21-23-24)19-18-8-6-7-9-25(18)15(4)20-19/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: IVUZZKMJIAFPSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1,2,3-triazole
• 别名: 1-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-3-methylimidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.3924155
• LogD (pH = 7.4): 2.4246268
• Log P: 2.518883
• 摩尔折射率: 124.8058 cm^3
• 极化性: 39.680832 Å^3
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 65.83 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4