methyl 2-[3-(3-oxopiperazine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate

• ChemBase编号: 693099
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC(=O)OC)C(=O)N1CC(=O)NCC1
• Canonical SMILES: COC(=O)CN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C23H29N5O4/c1-32-21(30)16-26-12-9-19-18(14-26)22(23(31)27-13-10-24-20(29)15-27)25-28(19)11-5-8-17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3,(H,24,29)
• InChIKey: CRUFRDSKXNFQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(3-oxopiperazine-1-carbonyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate
• IUPAC传统名: methyl 2-[3-(3-oxopiperazine-1-carbonyl)-1-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetate
• 别名: methyl [3-[(3-oxo-1-piperazinyl)carbonyl]-1-(3-phenylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]acetate

理论计算性质

JChem

• Acid pKa: 13.759021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46795154
• LogD (pH = 7.4): 0.56098074
• Log P: 0.56230575
• 摩尔折射率: 130.9582 cm^3
• 极化性: 45.363453 Å^3
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.4
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 7