1-ethyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 626577
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1c1n[nH]c2c1CN(C)CC2)C1COCC1
• InChI: InChI=1S/C15H22N6O/c1-3-21-15(16-14(19-21)10-5-7-22-9-10)13-11-8-20(2)6-4-12(11)17-18-13/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: XCMGPYNAQYOZNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 3-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.359669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1842206
• LogD (pH = 7.4): -0.45984352
• Log P: 0.94874007
• 摩尔折射率: 107.7614 cm^3
• 极化性: 32.287983 Å^3
• 极化表面积: 71.86 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: 1
• Log P: -0.11
• LOG S: -1.61
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3