1-(1H-1,2,3-benzotriazol-5-yl)-3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 495662
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(c(nnc1)CNC(=O)Nc1cc2nn[nH]c2cc1)C1CCCCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H20N8O/c25-16(19-11-6-7-13-14(8-11)21-23-20-13)17-9-15-22-18-10-24(15)12-4-2-1-3-5-12/h6-8,10,12H,1-5,9H2,(H2,17,19,25)(H,20,21,23)
• InChIKey: IQHFCIJGLRLKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazol-5-yl)-3-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-(1H-1,2,3-benzotriazol-5-yl)-3-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-1H-1,2,3-benzotriazol-5-yl-N'-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 8.607606
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1703407
• LogD (pH = 7.4): 1.1453192
• Log P: 1.1707876
• 摩尔折射率: 95.516 cm^3
• 极化性: 35.56708 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.05
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 4