N-[2-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 535184
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C20H23N5O/c1-3-18-17-12-25(9-8-20(17)24-23-18)11-16-5-4-14-10-15(21-13(2)26)6-7-19(14)22-16/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,21,26)(H,23,24)
• InChIKey: LIIFBZSQPLGQFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28805205
• LogD (pH = 7.4): 1.7741071
• Log P: 1.9832308
• 摩尔折射率: 103.6787 cm^3
• 极化性: 39.914345 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4