N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 686361
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCSc1n(c(nn1)C)CC
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C18H23N5O2S/c1-5-23-12(2)20-21-18(23)26-9-8-19-17(24)16-11-13-10-14(25-4)6-7-15(13)22(16)3/h6-7,10-11H,5,8-9H2,1-4H3,(H,19,24)
• InChIKey: IOXBJVDQXZFMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-5-methoxy-1-methylindole-2-carboxamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.979643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6110073
• LogD (pH = 7.4): 1.611454
• Log P: 1.6114597
• 摩尔折射率: 106.1384 cm^3
• 极化性: 40.296803 Å^3
• 极化表面积: 73.97 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: 2.03
• LOG S: -3.66
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7