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

• ChemBase编号: 725017
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCc1n(cnn1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCc1nncn1C
• InChI: InChI=1S/C18H23N5O/c1-4-15-12(2)14-9-13(5-6-16(14)21-15)10-19-18(24)8-7-17-22-20-11-23(17)3/h5-6,9,11,21H,4,7-8,10H2,1-3H3,(H,19,24)
• InChIKey: BMFOCDWHXYGLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.619834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5412275
• LogD (pH = 7.4): 1.5413991
• Log P: 1.5414014
• 摩尔折射率: 96.5926 cm^3
• 极化性: 36.758015 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6