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

• ChemBase编号: 698693
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)NCCc1ncnn1C
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)NCCc1ncnn1C)C
• InChI: InChI=1S/C18H23N7O2/c1-12-16(13-7-5-6-8-14(13)27-4)17(25(3)23-12)22-18(26)19-10-9-15-20-11-21-24(15)2/h5-8,11H,9-10H2,1-4H3,(H2,19,22,26)
• InChIKey: BEKQRRYPIMQXJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.01244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0147735
• LogD (pH = 7.4): 1.015149
• Log P: 1.0151547
• 摩尔折射率: 125.5585 cm^3
• 极化性: 39.27795 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.0
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 6