4-[1-(3-phenylpropyl)-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 748305
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)CC=C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: C=CCN1CCc2c(C1)c(nn2CCCc1ccccc1)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C23H29N5O2/c1-2-12-26-14-10-20-19(16-26)22(23(30)27-15-11-24-21(29)17-27)25-28(20)13-6-9-18-7-4-3-5-8-18/h2-5,7-8H,1,6,9-17H2,(H,24,29)
• InChIKey: KQGVZMLDCLSGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-phenylpropyl)-5-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-(3-phenylpropyl)-5-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-allyl-1-(3-phenylpropyl)-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: 13.759026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48191437
• LogD (pH = 7.4): 1.596983
• Log P: 1.6696782
• 摩尔折射率: 129.2672 cm^3
• 极化性: 44.311977 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.72
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7