3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methylurea

• ChemBase编号: 424114
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1c(NC(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)[nH]nc1C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)Nc1[nH]nc(n1)C1CCCCC1)C
• InChI: InChI=1S/C19H23FN6O/c1-26(11-15-10-13-9-14(20)7-8-16(13)21-15)19(27)23-18-22-17(24-25-18)12-5-3-2-4-6-12/h7-10,12,21H,2-6,11H2,1H3,(H2,22,23,24,25,27)
• InChIKey: UXDWDGVAVGTXLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)-1-[(5-fluoro-1H-indol-2-yl)methyl]-1-methylurea
• 别名: N'-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 7.668275
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.2088785
• LogD (pH = 7.4): 4.0310197
• Log P: 4.2117343
• 摩尔折射率: 103.3455 cm^3
• 极化性: 38.81665 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.05
• LOG S: -5.36
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 4