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

• ChemBase编号: 677234
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)Nc1cc(nn1C)c1ccccc1)C
• InChI: InChI=1S/C18H23N7O2/c1-23(12-17-21-19-13-25(17)9-10-27-3)18(26)20-16-11-15(22-24(16)2)14-7-5-4-6-8-14/h4-8,11,13H,9-10,12H2,1-3H3,(H,20,26)
• InChIKey: RDCSSZNRTLXSQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7702272
• LogD (pH = 7.4): 0.770405
• Log P: 0.770408
• 摩尔折射率: 115.3628 cm^3
• 极化性: 39.373215 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.6
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7