1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]cyclobutan-1-amine

• ChemBase编号: 456803
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1(N)CCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H22N4O/c22-21(10-4-11-21)20(26)25-12-9-18-17(13-25)19(24-23-18)16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8H,4,9-13,22H2,(H,23,24)
• InChIKey: FYLYNIFUOAFGCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3051878
• LogD (pH = 7.4): 1.2799919
• Log P: 2.4136121
• 摩尔折射率: 102.2829 cm^3
• 极化性: 41.673668 Å^3
• 极化表面积: 75.01 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: 2.57
• LOG S: -3.92
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2