1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

• ChemBase编号: 818819
• 分子式: C13H16F3N5OS2
• 平均质量: 379.4242496
• 单一同位素质量: 379.07483682
• SMILES: n1(ncc(c1)NC(=O)NCCc1nc(sc1)CSC)CC(F)(F)F
• Canonical SMILES: CSCc1scc(n1)CCNC(=O)Nc1cnn(c1)CC(F)(F)F
• InChI: InChI=1S/C13H16F3N5OS2/c1-23-7-11-19-9(6-24-11)2-3-17-12(22)20-10-4-18-21(5-10)8-13(14,15)16/h4-6H,2-3,7-8H2,1H3,(H2,17,20,22)
• InChIKey: SJRBODNFIWFAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea
• IUPAC传统名: 1-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
• 别名: N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-N'-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.40973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9223164
• LogD (pH = 7.4): 1.922391
• Log P: 1.9224329
• 摩尔折射率: 99.767 cm^3
• 极化性: 32.23638 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8