1-ethyl-3-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidine

• ChemBase编号: 627676
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(n[nH]c2CCN(C(=O)C2CN(CCC2)CC)C1)c1c(OC)cccc1
• Canonical SMILES: CCN1CCCC(C1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC
• InChI: InChI=1S/C21H28N4O2/c1-3-24-11-6-7-15(13-24)21(26)25-12-10-18-17(14-25)20(23-22-18)16-8-4-5-9-19(16)27-2/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H,22,23)
• InChIKey: XPAASEHYDDQDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidine
• IUPAC传统名: 1-ethyl-3-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]piperidine
• 别名: 5-[(1-ethylpiperidin-3-yl)carbonyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.779757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2599431
• LogD (pH = 7.4): 0.19336481
• Log P: 2.0516548
• 摩尔折射率: 107.4051 cm^3
• 极化性: 42.142586 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4