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

• ChemBase编号: 708835
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)N(Cc2noc(c2)C(C)C)C)ccc1)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)17-9-14(23-27-17)10-24(4)19(26)21-16-8-6-7-15(13(16)3)18-22-20-11-25(18)5/h6-9,11-12H,10H2,1-5H3,(H,21,26)
• InChIKey: XFEJIBUQQRSZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 3-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-methyl-1-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-N'-[2-methyl-3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.322591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.264936
• LogD (pH = 7.4): 2.2652512
• Log P: 2.2652557
• 摩尔折射率: 117.2793 cm^3
• 极化性: 38.947117 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5