3-cyclopentyl-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 706107
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)Nc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cscc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H24N4OS/c1-16-22-11-12-24(16)20-8-6-18(7-9-20)23-21(26)25(19-4-2-3-5-19)14-17-10-13-27-15-17/h6-13,15,19H,2-5,14H2,1H3,(H,23,26)
• InChIKey: VPBOFUFKROCATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-[4-(2-methylimidazol-1-yl)phenyl]-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopentyl-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.730009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1184242
• LogD (pH = 7.4): 3.936394
• Log P: 4.070609
• 摩尔折射率: 119.9118 cm^3
• 极化性: 41.908947 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: 3.92
• LOG S: -5.32
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5