1-(furan-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 368621
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1occc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccco1
• InChI: InChI=1S/C12H17N5O2/c1-8(2)17-9(3)14-11(16-17)15-12(18)13-7-10-5-4-6-19-10/h4-6,8H,7H2,1-3H3,(H2,13,15,16,18)
• InChIKey: MPZATRJQEYTQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2-furylmethyl)-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.679359
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.20238
• LogD (pH = 7.4): 1.202359
• Log P: 1.2023807
• 摩尔折射率: 83.1295 cm^3
• 极化性: 26.012957 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 1.77
• LOG S: -2.63
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4