2-[2-methyl-3-({[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

• ChemBase编号: 839060
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: n1(c(c(c2c1cccc2)CNC(CCn1ncnc1)c1ccccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C23H26N6O/c1-17-20(19-9-5-6-10-22(19)29(17)14-23(24)30)13-26-21(18-7-3-2-4-8-18)11-12-28-16-25-15-27-28/h2-10,15-16,21,26H,11-14H2,1H3,(H2,24,30)
• InChIKey: DBXZZWXAHOFUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-3-({[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide
• IUPAC传统名: 2-[2-methyl-3-({[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]amino}methyl)indol-1-yl]acetamide
• 别名: 2-[2-methyl-3-({[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-1H-indol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.122286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0541414
• LogD (pH = 7.4): 0.076979384
• Log P: 2.111896
• 摩尔折射率: 129.6604 cm^3
• 极化性: 46.12146 Å^3
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.97
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 9