5-(5-{[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)-1H-pyrazole

• ChemBase编号: 617442
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(c2[nH]ncc2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)Cc1ccc(o1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)9-17-14-11-23(8-6-15(14)21-22-17)10-13-3-4-18(24-13)16-5-7-19-20-16/h3-5,7,12H,6,8-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: VJMFEAGEKRBJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(5-{[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)-2H-pyrazole
• 别名: 3-isobutyl-5-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.222024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17589682
• LogD (pH = 7.4): 1.7782791
• Log P: 2.08964
• 摩尔折射率: 95.5357 cm^3
• 极化性: 36.72157 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5