3-(4-butoxyphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 602259
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c12c(n[nH]c1CCN(C2)CC1COCC1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)c1n[nH]c2c1CN(CC2)CC1COCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-3-11-26-18-6-4-17(5-7-18)21-19-14-24(10-8-20(19)22-23-21)13-16-9-12-25-15-16/h4-7,16H,2-3,8-15H2,1H3,(H,22,23)
• InChIKey: RMNPYGOSDQYCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-butoxyphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-butoxyphenyl)-5-(oxolan-3-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-butoxyphenyl)-5-(tetrahydro-3-furanylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.444791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39484912
• LogD (pH = 7.4): 2.1621947
• Log P: 3.168093
• 摩尔折射率: 105.2803 cm^3
• 极化性: 41.5525 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.92
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 7