N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 792649
• 分子式: C18H22FN5OS
• 平均质量: 375.4635832
• 单一同位素质量: 375.15290957
• SMILES: n1(c(nnc1C)SCCNC(=O)Cc1c([nH]c2c1cc(cc2)F)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cc2c(C)[nH]c3c2cc(F)cc3)nnc1C
• InChI: InChI=1S/C18H22FN5OS/c1-4-24-12(3)22-23-18(24)26-8-7-20-17(25)10-14-11(2)21-16-6-5-13(19)9-15(14)16/h5-6,9,21H,4,7-8,10H2,1-3H3,(H,20,25)
• InChIKey: JXZDXIWCMMMBDB-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}-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.86004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.94743
• LogD (pH = 7.4): 1.9478768
• Log P: 1.9478824
• 摩尔折射率: 104.3185 cm^3
• 极化性: 39.490677 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: 2.36
• LOG S: -3.95
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7