3-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-1-[4-(propylsulfanyl)phenyl]urea

• ChemBase编号: 519958
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C19H26N4OS/c1-3-12-25-17-6-4-16(5-7-17)22-18(24)21-13-19(8-9-19)14-23-11-10-20-15(23)2/h4-7,10-11H,3,8-9,12-14H2,1-2H3,(H2,21,22,24)
• InChIKey: BAAVRXSFDQRMHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619181
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0904033
• LogD (pH = 7.4): 2.8593986
• Log P: 3.102757
• 摩尔折射率: 104.7788 cm^3
• 极化性: 39.718235 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8