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

• ChemBase编号: 836357
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NC(c1nccn1C)c1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-5-25-14(3)16(13(2)23-25)21-19(26)22-17(15-9-7-6-8-10-15)18-20-11-12-24(18)4/h6-12,17H,5H2,1-4H3,(H2,21,22,26)
• InChIKey: YVYQZUMOZHQZRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.350343
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6043607
• LogD (pH = 7.4): 2.0441108
• Log P: 2.0559611
• 摩尔折射率: 114.0366 cm^3
• 极化性: 38.04011 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.09
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5