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

• ChemBase编号: 766538
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-4-16-20-10-12-25(16)13-11-21-19(26)22-18-14(2)17(23-24(18)3)15-8-6-5-7-9-15/h5-10,12H,4,11,13H2,1-3H3,(H2,21,22,26)
• InChIKey: FFJHXDRKSNMMPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9022214
• LogD (pH = 7.4): 2.700339
• Log P: 2.8952622
• 摩尔折射率: 113.4646 cm^3
• 极化性: 39.482063 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6