N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 783525
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCn1ncnc1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C23H25N5O/c1-16-11-19(13-25-21(29)9-6-10-28-15-24-14-26-28)23-20(12-16)17(2)22(27-23)18-7-4-3-5-8-18/h3-5,7-8,11-12,14-15,27H,6,9-10,13H2,1-2H3,(H,25,29)
• InChIKey: AWALHTPVJVWFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.507147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5520363
• LogD (pH = 7.4): 3.5522783
• Log P: 3.5522814
• 摩尔折射率: 127.1886 cm^3
• 极化性: 45.98585 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7