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

• ChemBase编号: 507993
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1C(C)CCC1=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H22N6O2S/c1-11-3-8-15(24)23(11)14-6-4-13(5-7-14)20-16(25)18-9-10-26-17-19-12(2)21-22-17/h4-7,11H,3,8-10H2,1-2H3,(H2,18,20,25)(H,19,21,22)
• InChIKey: PTXDTICUOYAFTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357569
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0859768
• LogD (pH = 7.4): 2.0424953
• Log P: 2.086577
• 摩尔折射率: 103.7977 cm^3
• 极化性: 38.25399 Å^3
• 极化表面积: 103.01 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: 1.45
• LOG S: -3.17
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6