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

• ChemBase编号: 399440
• 分子式: C22H21N5
• 平均质量: 355.43564
• 单一同位素质量: 355.1796957
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nccc1)N)c1c2c(ccc1)cccc2
• Canonical SMILES: Nc1ncccc1CN1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H21N5/c23-22-16(7-4-11-24-22)13-27-12-10-20-19(14-27)21(26-25-20)18-9-3-6-15-5-1-2-8-17(15)18/h1-9,11H,10,12-14H2,(H2,23,24)(H,25,26)
• InChIKey: CAWHUOFSIFMBOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.311854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9948828
• LogD (pH = 7.4): 2.7487931
• Log P: 3.2448995
• 摩尔折射率: 110.2696 cm^3
• 极化性: 43.63746 Å^3
• 极化表面积: 70.83 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: 2
• Log P: 3.13
• LOG S: -3.46
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3