2-(2H-1,2,3-benzotriazol-2-yl)-1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 596893
• 分子式: C24H31N7O3
• 平均质量: 465.54804
• 单一同位素质量: 465.24883789
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C2)C(=O)Cn1nc2c(n1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)Cn1nc2c(n1)cccc2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C24H31N7O3/c1-17(2)7-10-30-21-8-9-29(22(32)16-31-25-19-5-3-4-6-20(19)26-31)15-18(21)23(27-30)24(33)28-11-13-34-14-12-28/h3-6,17H,7-16H2,1-2H3
• InChIKey: HIWYKQUYKIFZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-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-[1-(3-methylbutyl)-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 2-{2-[1-(3-methylbutyl)-3-(4-morpholinylcarbonyl)-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

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5647568
• LogD (pH = 7.4): 1.5647577
• Log P: 1.5647577
• 摩尔折射率: 150.1064 cm^3
• 极化性: 49.16978 Å^3
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.79
• 极化表面积: 98.38 Å^2
• 可自由旋转的化学键: 5