3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-{[2-(1H-pyrazol-1-yl)phenyl]methyl}urea

• ChemBase编号: 703003
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nc(n(n1)C)C)NC(=O)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H19N7O/c1-12-18-15(20-22(12)3)19-16(24)21(2)11-13-7-4-5-8-14(13)23-10-6-9-17-23/h4-10H,11H2,1-3H3,(H,19,20,24)
• InChIKey: BNFREMWDCZJQQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.64949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6781881
• LogD (pH = 7.4): 1.6782216
• Log P: 1.6782455
• 摩尔折射率: 104.8296 cm^3
• 极化性: 34.31803 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.95
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4