1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-one

• ChemBase编号: 367602
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)C(Oc2cc3c(cc2)CCCC3)CC)Cc2c([nH]nc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cn[nH]2)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H25N3O2/c1-2-19(20(24)23-10-9-18-16(13-23)12-21-22-18)25-17-8-7-14-5-3-4-6-15(14)11-17/h7-8,11-12,19H,2-6,9-10,13H2,1H3,(H,21,22)
• InChIKey: ICOYFCQFHFTKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butan-1-one
• 别名: 5-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2372637
• LogD (pH = 7.4): 3.2373512
• Log P: 3.2373536
• 摩尔折射率: 98.319 cm^3
• 极化性: 37.2528 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4