2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 767507
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)C1CCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCCCC1)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H24N6O/c27-19(13-26-23-17-8-4-5-9-18(17)24-26)25-11-10-16-15(12-25)20(22-21-16)14-6-2-1-3-7-14/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,21,22)
• InChIKey: JPQRZVTZRKZFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-cyclohexyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{3-cyclohexyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 2-[2-(3-cyclohexyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-2H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 14.372546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6092618
• LogD (pH = 7.4): 2.609688
• Log P: 2.6096938
• 摩尔折射率: 114.6876 cm^3
• 极化性: 40.08793 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3