1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 524784
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)NCCSc1nc(n[nH]1)C)C)C
• Canonical SMILES: O=C(Nc1cc2c(cc1C)n(c(=O)n2C)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C16H21N7O2S/c1-9-7-12-13(23(4)16(25)22(12)3)8-11(9)19-14(24)17-5-6-26-15-18-10(2)20-21-15/h7-8H,5-6H2,1-4H3,(H2,17,19,24)(H,18,20,21)
• InChIKey: IIOAJIXCRHHNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)urea
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-N'-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 8.357568
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6019769
• LogD (pH = 7.4): 2.558495
• Log P: 2.602577
• 摩尔折射率: 103.7145 cm^3
• 极化性: 37.48755 Å^3
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.47
• 极化表面积: 109.63 Å^2
• 可自由旋转的化学键: 5