1-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine

• ChemBase编号: 658265
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C1(C(=O)N2Cc3c([nH]nc3)CC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H26N4O/c26-20(24-11-8-19-18(15-24)14-22-23-19)21(25-9-4-1-5-10-25)12-16-6-2-3-7-17(16)13-21/h2-3,6-7,14H,1,4-5,8-13,15H2,(H,22,23)
• InChIKey: GQOPXUJZARSYKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine
• IUPAC传统名: 1-(2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dihydroinden-2-yl)piperidine
• 别名: 5-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51973987
• LogD (pH = 7.4): 1.2467587
• Log P: 2.2597108
• 摩尔折射率: 103.815 cm^3
• 极化性: 39.37007 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2