3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylurea

• ChemBase编号: 416978
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C18H23N7O2/c1-5-16-20-17(22-24(16)3)21-18(26)23(2)11-13-10-19-25(12-13)14-7-6-8-15(9-14)27-4/h6-10,12H,5,11H2,1-4H3,(H,21,22,26)
• InChIKey: VJRDIBZWBYLUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2210784
• LogD (pH = 7.4): 2.2210865
• Log P: 2.22111
• 摩尔折射率: 115.9197 cm^3
• 极化性: 38.687458 Å^3
• 极化表面积: 90.1 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: 1
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6