2-[1-benzyl-3-(3-oxopiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide

• ChemBase编号: 706281
• 分子式: C24H32N6O3
• 平均质量: 452.54928
• 单一同位素质量: 452.25358891
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(=O)N(CC)CC)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCNC(=O)C1)CC
• InChI: InChI=1S/C24H32N6O3/c1-3-28(4-2)22(32)17-27-12-10-20-19(15-27)23(24(33)29-13-11-25-21(31)16-29)26-30(20)14-18-8-6-5-7-9-18/h5-9H,3-4,10-17H2,1-2H3,(H,25,31)
• InChIKey: MRECJTYVBGRZGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(3-oxopiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[1-benzyl-3-(3-oxopiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide
• 别名: 2-{1-benzyl-3-[(3-oxo-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 13.698528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6654564
• LogD (pH = 7.4): 0.015621349
• Log P: 0.037207227
• 摩尔折射率: 137.9459 cm^3
• 极化性: 47.70289 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.36
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 5