2-(3-acetyl-1H-indol-1-yl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase编号: 833333
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCCc1ncnn1C)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C19H23N5O2/c1-4-16(19(26)20-10-9-18-21-12-22-23(18)3)24-11-15(13(2)25)14-7-5-6-8-17(14)24/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,20,26)
• InChIKey: JRWFOTPKHNBMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.615225
• LogD (pH = 7.4): 1.6153262
• Log P: 1.6153275
• 摩尔折射率: 110.9819 cm^3
• 极化性: 38.80777 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7