1-(2-cyclopropylphenyl)-3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methylurea

• ChemBase编号: 864854
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(Nc1c(C2CC2)cccc1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1ccccc1C1CC1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21-11-10-18-16(21)12-20(2)17(22)19-15-7-5-4-6-14(15)13-8-9-13/h4-7,10-11,13H,3,8-9,12H2,1-2H3,(H,19,22)
• InChIKey: UUAJNGHRNNUPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8318594
• LogD (pH = 7.4): 2.349072
• Log P: 2.3656995
• 摩尔折射率: 88.3194 cm^3
• 极化性: 32.90953 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5