3-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 408688
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1(c(nnc1)SCCNC(=O)Nc1c(CN2CCOCC2)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCSc1nncn1C
• InChI: InChI=1S/C17H24N6O2S/c1-22-13-19-21-17(22)26-11-6-18-16(24)20-15-5-3-2-4-14(15)12-23-7-9-25-10-8-23/h2-5,13H,6-12H2,1H3,(H2,18,20,24)
• InChIKey: VSRPBRYRHFZBLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03260527
• LogD (pH = 7.4): 0.79579407
• Log P: 0.82324
• 摩尔折射率: 106.7037 cm^3
• 极化性: 39.26668 Å^3
• 极化表面积: 84.31 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: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.44
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 7