2-(2-methyl-1H-imidazol-1-yl)-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 658300
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c12c(n[nH]c2CCN(C(=O)C(n2c(ncc2)C)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-15(28-13-11-24-16(28)2)23(29)27-12-10-21-20(14-27)22(26-25-21)19-9-5-7-17-6-3-4-8-18(17)19/h3-9,11,13,15H,10,12,14H2,1-2H3,(H,25,26)
• InChIKey: NZIGHKOZSRWZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• 别名: 5-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-(1-naphthyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.985638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6714816
• LogD (pH = 7.4): 2.4618852
• Log P: 2.6710713
• 摩尔折射率: 113.3562 cm^3
• 极化性: 45.33854 Å^3
• 极化表面积: 66.81 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: 2.62
• LOG S: -4.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3