1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 477608
• 分子式: C16H17F2N5OS
• 平均质量: 365.4008864
• 单一同位素质量: 365.11218763
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)Nc1sc(nn1)CC)cc(cc2F)F
• Canonical SMILES: CCc1nnc(s1)NC(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C16H17F2N5OS/c1-3-13-22-23-16(25-13)21-15(24)19-5-4-10-8(2)20-14-11(10)6-9(17)7-12(14)18/h6-7,20H,3-5H2,1-2H3,(H2,19,21,23,24)
• InChIKey: YZJSIEFFKKIVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-N'-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.347176
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9808378
• LogD (pH = 7.4): 2.980379
• Log P: 2.980845
• 摩尔折射率: 94.4031 cm^3
• 极化性: 34.712048 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.77
• LOG S: -5.08
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5