2-(3-acetyl-1H-indol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide

• ChemBase编号: 465407
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)NCc1n2c(nn1)CCC2)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)NCc1nnc2n1CCC2
• InChI: InChI=1S/C20H23N5O2/c1-3-16(20(27)21-11-19-23-22-18-9-6-10-24(18)19)25-12-15(13(2)26)14-7-4-5-8-17(14)25/h4-5,7-8,12,16H,3,6,9-11H2,1-2H3,(H,21,27)
• InChIKey: YNERDPFBQDKYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• IUPAC传统名: 2-(3-acetylindol-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}butanamide
• 别名: 2-(3-acetyl-1H-indol-1-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.904672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1314224
• LogD (pH = 7.4): 1.1317905
• Log P: 1.1317965
• 摩尔折射率: 103.6087 cm^3
• 极化性: 39.85073 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.52
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6