2-(3-acetyl-1H-indol-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanamide

• ChemBase编号: 851621
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1n(cnn1)CCC)CC
• Canonical SMILES: CCCn1cnnc1CNC(=O)C(n1cc(c2c1cccc2)C(=O)C)CC
• InChI: InChI=1S/C20H25N5O2/c1-4-10-24-13-22-23-19(24)11-21-20(27)17(5-2)25-12-16(14(3)26)15-8-6-7-9-18(15)25/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,21,27)
• InChIKey: KETJHIQTWGGTCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.977458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6609405
• LogD (pH = 7.4): 1.6610566
• Log P: 1.6610591
• 摩尔折射率: 105.5453 cm^3
• 极化性: 40.65736 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8