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

• ChemBase编号: 667983
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncnn1CC)C1CCC1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C15H22N6/c1-2-21-14(16-10-17-21)9-20-7-6-13-12(8-20)15(19-18-13)11-4-3-5-11/h10-11H,2-9H2,1H3,(H,18,19)
• InChIKey: BKMWFRWSPGCDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054515876
• LogD (pH = 7.4): 1.1168925
• Log P: 1.2015377
• 摩尔折射率: 94.943 cm^3
• 极化性: 30.899897 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.3
• LOG S: -1.39
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4