methyl 4-{[1-benzyl-3-(3-oxopiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoate

• ChemBase编号: 339296
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(C(=O)OC)cc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C27H29N5O4/c1-36-27(35)21-9-7-20(8-10-21)15-30-13-11-23-22(17-30)25(26(34)31-14-12-28-24(33)18-31)29-32(23)16-19-5-3-2-4-6-19/h2-10H,11-18H2,1H3,(H,28,33)
• InChIKey: KDAYGCZGYJFEGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.659843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6295833
• LogD (pH = 7.4): 1.838988
• Log P: 1.9331486
• 摩尔折射率: 147.3864 cm^3
• 极化性: 51.288498 Å^3
• 极化表面积: 96.77 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: 7
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.2
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 6