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

• ChemBase编号: 361511
• 分子式: C10H13N5O2
• 平均质量: 235.24252
• 单一同位素质量: 235.10692468
• SMILES: c1([nH]c(nn1)C)NC(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)Nc1nnc([nH]1)C
• InChI: InChI=1S/C10H13N5O2/c1-7-11-9(14-13-7)12-10(16)15(2)6-8-4-3-5-17-8/h3-5H,6H2,1-2H3,(H2,11,12,13,14,16)
• InChIKey: FHIJAXJQFQAQST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.786122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.16274111
• LogD (pH = 7.4): -0.1777836
• Log P: -0.16212441
• 摩尔折射率: 63.4796 cm^3
• 极化性: 22.449217 Å^3
• 极化表面积: 87.05 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.24
• 极化表面积: 87.05 Å^2
• 可自由旋转的化学键: 3