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

• ChemBase编号: 818887
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H19N5OS/c1-12-10-13-4-2-3-5-14(13)21(12)8-6-15(22)17-7-9-23-16-11-18-20-19-16/h2-5,10-11H,6-9H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: NITKVTATLFJSJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8061826
• LogD (pH = 7.4): 1.5902716
• Log P: 1.8098265
• 摩尔折射率: 93.0426 cm^3
• 极化性: 36.288704 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.94
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7