1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 695874
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c1(Sc2c(NC(=O)NC(c3ncnn3CC)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H23N7OS/c1-5-25-17(19-10-20-25)13(4)21-18(26)22-14-8-6-7-9-15(14)27-16-11(2)23-24-12(16)3/h6-10,13H,5H2,1-4H3,(H,23,24)(H2,21,22,26)
• InChIKey: BSIDVQBEDQRWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC传统名: 1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-N'-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.384051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.388199
• LogD (pH = 7.4): 2.3894832
• Log P: 2.389504
• 摩尔折射率: 121.8667 cm^3
• 极化性: 40.296806 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -4.34
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6