1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 522226
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)C)C)NC(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)Nc1c(C)nn(c1C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-14-18(15(2)24(4)22-14)21-19(26)23(3)13-17-20-10-11-25(17)12-16-8-6-5-7-9-16/h5-11H,12-13H2,1-4H3,(H,21,26)
• InChIKey: ZAHYNVKFVBWGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(1-benzylimidazol-2-yl)methyl]-1-methyl-3-(trimethylpyrazol-4-yl)urea
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N-methyl-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.29671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1988109
• LogD (pH = 7.4): 1.6956503
• Log P: 1.710873
• 摩尔折射率: 114.4394 cm^3
• 极化性: 38.04449 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.91
• LOG S: -3.4
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5