1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 498403
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccnn1C(c1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O/c1-4-24-13-12-20-18(24)14-23(3)19(26)22-17-10-11-21-25(17)15(2)16-8-6-5-7-9-16/h5-13,15H,4,14H2,1-3H3,(H,22,26)
• InChIKey: MPLUHOOTDGQPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[2-(1-phenylethyl)pyrazol-3-yl]urea
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N'-[1-(1-phenylethyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.169481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7087188
• LogD (pH = 7.4): 2.225987
• Log P: 2.2426155
• 摩尔折射率: 113.1189 cm^3
• 极化性: 38.20016 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.89
• LOG S: -3.38
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6