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

• ChemBase编号: 431615
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1cccnc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H22N4/c1-16-6-5-12-24-22(16)15-27-13-11-21-20(14-27)23(26-25-21)19-10-4-8-17-7-2-3-9-18(17)19/h2-10,12H,11,13-15H2,1H3,(H,25,26)
• InChIKey: BMNUKPFFRSVJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.31184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.407396
• LogD (pH = 7.4): 3.8775253
• Log P: 4.074261
• 摩尔折射率: 109.7747 cm^3
• 极化性: 44.30251 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -2.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3