4-[1-benzyl-5-(2,2-diethylcyclopropanecarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 317284
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C(=O)C1C(C1)(CC)CC)C2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C26H33N5O3/c1-3-26(4-2)14-20(26)24(33)29-12-10-21-19(16-29)23(25(34)30-13-11-27-22(32)17-30)28-31(21)15-18-8-6-5-7-9-18/h5-9,20H,3-4,10-17H2,1-2H3,(H,27,32)
• InChIKey: LUQKGXDIQNTFLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(2,2-diethylcyclopropanecarbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-benzyl-5-(2,2-diethylcyclopropanecarbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-({1-benzyl-5-[(2,2-diethylcyclopropyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.502388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.688091
• LogD (pH = 7.4): 1.6880922
• Log P: 1.6880926
• 摩尔折射率: 140.6446 cm^3
• 极化性: 49.201866 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.97
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4