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

• ChemBase编号: 730219
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C14H21N5O2/c1-9(2)19-11(4)16-13(18-19)17-14(20)15-8-7-12-6-5-10(3)21-12/h5-6,9H,7-8H2,1-4H3,(H2,15,17,18,20)
• InChIKey: ZRAOXUUJJVZDQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4619011
• LogD (pH = 7.4): 1.4618806
• Log P: 1.4619017
• 摩尔折射率: 93.1446 cm^3
• 极化性: 29.600422 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.54
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5