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

• ChemBase编号: 859769
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C14H22N6O2/c1-5-6-11-7-12(22-19-11)8-15-14(21)17-13-16-10(4)20(18-13)9(2)3/h7,9H,5-6,8H2,1-4H3,(H2,15,17,18,21)
• InChIKey: SUICFTMFCXLWMV-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-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.679229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7031515
• LogD (pH = 7.4): 1.7031335
• Log P: 1.7031552
• 摩尔折射率: 95.8775 cm^3
• 极化性: 30.583084 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.06
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6