2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 680116
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: n1(c(nc2c1nccc2)CC1(CC(=O)N2Cc3c(n[nH]c3)CC2)CCCC1)CC(C)C
• Canonical SMILES: CC(Cn1c(nc2c1nccc2)CC1(CCCC1)CC(=O)N1CCc2c(C1)c[nH]n2)C
• InChI: InChI=1S/C24H32N6O/c1-17(2)15-30-21(27-20-6-5-10-25-23(20)30)12-24(8-3-4-9-24)13-22(31)29-11-7-19-18(16-29)14-26-28-19/h5-6,10,14,17H,3-4,7-9,11-13,15-16H2,1-2H3,(H,26,28)
• InChIKey: AKWDEQNRMSOCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(2-methylpropyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(1-{[3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentyl)-1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-({1-[(3-isobutyl-3H-imidazo[4,5-b]pyridin-2-yl)methyl]cyclopentyl}acetyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.643763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0207381
• LogD (pH = 7.4): 3.0210214
• Log P: 3.0210252
• 摩尔折射率: 120.411 cm^3
• 极化性: 46.780975 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6