1-ethyl-4-[2-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)ethyl]piperazine

• ChemBase编号: 415070
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C21H31N5O/c1-2-24-9-11-25(12-10-24)13-14-27-21-6-4-3-5-18(21)16-26-8-7-20-19(17-26)15-22-23-20/h3-6,15H,2,7-14,16-17H2,1H3,(H,22,23)
• InChIKey: BUIWSHFHHBAUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[2-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)ethyl]piperazine
• IUPAC传统名: 1-ethyl-4-[2-(2-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)ethyl]piperazine
• 别名: 5-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.784007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2900248
• LogD (pH = 7.4): 0.85719246
• Log P: 2.0779123
• 摩尔折射率: 110.9135 cm^3
• 极化性: 42.54874 Å^3
• 极化表面积: 47.63 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: 1.12
• LOG S: -1.84
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 7