N-cyclopropyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}acetamide

• ChemBase编号: 597752
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: n1c(c(CN(C(=O)Cc2nc(n[nH]2)C)C2CC2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)Cc1[nH]nc(n1)C)C1CC1
• InChI: InChI=1S/C26H27N5O/c1-16-5-4-6-20(11-16)26-21(13-19-8-7-17(2)12-23(19)28-26)15-31(22-9-10-22)25(32)14-24-27-18(3)29-30-24/h4-8,11-13,22H,9-10,14-15H2,1-3H3,(H,27,29,30)
• InChIKey: PSKJOMZKFRQIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-(5-methyl-2H-1,2,4-triazol-3-yl)acetamide
• 别名: N-cyclopropyl-N-{[7-methyl-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-(3-methyl-1H-1,2,4-triazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.851472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.216783
• LogD (pH = 7.4): 5.214002
• Log P: 5.228814
• 摩尔折射率: 126.536 cm^3
• 极化性: 50.284122 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6