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

• ChemBase编号: 647955
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(c2nnn(c2)C(c2n(ncc2)C)COC)nc(n2c1cccc2)C
• Canonical SMILES: COCC(c1ccnn1C)n1nnc(c1)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C17H19N7O/c1-12-19-17(15-6-4-5-9-23(12)15)13-10-24(21-20-13)16(11-25-3)14-7-8-18-22(14)2/h4-10,16H,11H2,1-3H3
• InChIKey: RDPYAZFNLZBEDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.038495477
• LogD (pH = 7.4): 0.9913034
• Log P: 1.0855064
• 摩尔折射率: 116.5372 cm^3
• 极化性: 36.91355 Å^3
• 极化表面积: 75.06 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -1.97
• 极化表面积: 75.06 Å^2
• 可自由旋转的化学键: 5