3-cyclopropyl-1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 480993
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)Nc1cc(n2cccc2)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1n1cccc1)NC(=O)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C21H25N5O2/c1-3-28-19-9-6-16(14-18(19)25-11-4-5-12-25)23-21(27)26(17-7-8-17)15-20-22-10-13-24(20)2/h4-6,9-14,17H,3,7-8,15H2,1-2H3,(H,23,27)
• InChIKey: KNYXYEMPUUKJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-ethoxy-3-(pyrrol-1-yl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[4-ethoxy-3-(1H-pyrrol-1-yl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 2.83621
• Log P: 2.8538282
• 摩尔折射率: 119.3576 cm^3
• 极化性: 41.64836 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.741694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.305839

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.95
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1