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

• ChemBase编号: 567851
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(cnn1)C)c1c(c(NC(=O)NC(c2n(ncc2)C)COC)ccc1)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cccc(c1C)c1nncn1C
• InChI: InChI=1S/C18H23N7O2/c1-12-13(17-23-19-11-24(17)2)6-5-7-14(12)21-18(26)22-15(10-27-4)16-8-9-20-25(16)3/h5-9,11,15H,10H2,1-4H3,(H2,21,22,26)
• InChIKey: UEGREGYPUQAXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.423926
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.86873907
• LogD (pH = 7.4): 0.8691529
• Log P: 0.8691586
• 摩尔折射率: 126.8121 cm^3
• 极化性: 38.62843 Å^3
• 极化表面积: 98.89 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: 1.13
• LOG S: -2.86
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 6