3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)-1-methylurea

• ChemBase编号: 383496
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cocc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C12H17N5O2/c1-4-10-13-11(15-17(10)3)14-12(18)16(2)7-9-5-6-19-8-9/h5-6,8H,4,7H2,1-3H3,(H,14,15,18)
• InChIKey: FFOKDYGCLFUOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)-1-methylurea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(furan-3-ylmethyl)-1-methylurea
• 别名: N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N-(3-furylmethyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.648247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4332079
• LogD (pH = 7.4): 1.4331851
• Log P: 1.4332085
• 摩尔折射率: 83.6082 cm^3
• 极化性: 26.012165 Å^3
• 极化表面积: 76.19 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.2
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4