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

• ChemBase编号: 348022
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: C(=O)(Nc1ccc(Cc2nnc([nH]2)C)cc1)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C13H17N5O/c1-9-14-12(17-16-9)8-10-4-6-11(7-5-10)15-13(19)18(2)3/h4-7H,8H2,1-3H3,(H,15,19)(H,14,16,17)
• InChIKey: CESSALBTZBLLQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32342008
• LogD (pH = 7.4): 0.32621843
• Log P: 0.32631037
• 摩尔折射率: 76.1654 cm^3
• 极化性: 27.249266 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.45
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3