1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(1-methyl-1H-indazol-5-yl)urea

• ChemBase编号: 548375
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(CN(C(=O)Nc2cc3c(n(nc3)C)cc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)cnn2C)Cc1c(C)noc1C
• InChI: InChI=1S/C16H19N5O2/c1-10-14(11(2)23-19-10)9-20(3)16(22)18-13-5-6-15-12(7-13)8-17-21(15)4/h5-8H,9H2,1-4H3,(H,18,22)
• InChIKey: HWCAOSFDMSMWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(1-methyl-1H-indazol-5-yl)urea
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(1-methylindazol-5-yl)urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-(1-methyl-1H-indazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.146104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1913925
• LogD (pH = 7.4): 1.1914493
• Log P: 1.1914507
• 摩尔折射率: 100.418 cm^3
• 极化性: 33.35779 Å^3
• 极化表面积: 76.19 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: 1
• Log P: 1.22
• LOG S: -2.53
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3