3-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[4-(difluoromethoxy)-2-methylphenyl]urea

• ChemBase编号: 754462
• 分子式: C18H23F2N5O2
• 平均质量: 379.4043264
• 单一同位素质量: 379.18198144
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)Nc1c(cc(OC(F)F)cc1)C)C
• Canonical SMILES: O=C(NC(c1nncn1C1CCCC1)C)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C18H23F2N5O2/c1-11-9-14(27-17(19)20)7-8-15(11)23-18(26)22-12(2)16-24-21-10-25(16)13-5-3-4-6-13/h7-10,12-13,17H,3-6H2,1-2H3,(H2,22,23,26)
• InChIKey: XXEZRAJAJLWUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[4-(difluoromethoxy)-2-methylphenyl]urea
• IUPAC传统名: 3-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(difluoromethoxy)-2-methylphenyl]urea
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[4-(difluoromethoxy)-2-methylphenyl]urea

理论计算性质

JChem

• Acid pKa: 14.138963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2493498
• LogD (pH = 7.4): 3.2494538
• Log P: 3.2494552
• 摩尔折射率: 98.9221 cm^3
• 极化性: 35.945267 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.14
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6