5-{[5-(oxan-2-yl)furan-2-yl]methyl}-3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 589646
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(cc1)C1OCCCC1)C(CCC)C
• Canonical SMILES: CCCC(c1n[nH]c2c1CN(CC2)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-6-15(2)21-17-14-24(11-10-18(17)22-23-21)13-16-8-9-20(26-16)19-7-4-5-12-25-19/h8-9,15,19H,3-7,10-14H2,1-2H3,(H,22,23)
• InChIKey: MZUGPDVKLYDSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-3-(pentan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-{[5-(oxan-2-yl)furan-2-yl]methyl}-3-(pentan-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(1-methylbutyl)-5-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.713703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1218433
• LogD (pH = 7.4): 3.5360548
• Log P: 3.7046752
• 摩尔折射率: 104.8408 cm^3
• 极化性: 39.9643 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.96
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6