2-methyl-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol

• ChemBase编号: 636538
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(c(cc1)C)O)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C24H21N3O2/c1-15-9-10-17(13-22(15)28)24(29)27-12-11-21-20(14-27)23(26-25-21)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,13,28H,11-12,14H2,1H3,(H,25,26)
• InChIKey: PRIYILLYIUOFSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenol
• 别名: 2-methyl-5-{[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.196793
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.263333
• LogD (pH = 7.4): 4.256654
• Log P: 4.263492
• 摩尔折射率: 114.7638 cm^3
• 极化性: 45.241325 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.55
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2