3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-1-[2-methyl-5-(4H-1,2,4-triazol-4-yl)phenyl]urea

• ChemBase编号: 728653
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(n2cnnc2)ccc1C)C
• Canonical SMILES: CN(C(=O)Nc1cc(ccc1C)n1cnnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N7O/c1-12-5-6-15(25-10-19-20-11-25)9-17(12)21-18(26)24(4)8-7-16-13(2)22-23-14(16)3/h5-6,9-11H,7-8H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: JWTWVSVIPKUASO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.28
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.76

JChem

• 摩尔折射率: 115.3931 cm^3
• 极化性: 37.92311 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.371444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2856183
• LogD (pH = 7.4): 1.2891018
• Log P: 1.2891468