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

• ChemBase编号: 794595
• 分子式: C15H19N9OS
• 平均质量: 373.43606
• 单一同位素质量: 373.14332727
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N9OS/c1-10-17-13(20-19-10)9-11-3-5-12(6-4-11)18-14(25)16-7-8-26-15-21-22-23-24(15)2/h3-6H,7-9H2,1-2H3,(H2,16,18,25)(H,17,19,20)
• InChIKey: ZLYQLTUZURLVDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241861
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.33371243
• LogD (pH = 7.4): 0.33651093
• Log P: 0.3366028
• 摩尔折射率: 115.2697 cm^3
• 极化性: 36.81931 Å^3
• 极化表面积: 126.3 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: 6
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 7