1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase编号: 842144
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1c(cc(OC(F)F)cc1)C)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N(CCc1c(C)n[nH]c1C)C)F
• InChI: InChI=1S/C17H22F2N4O2/c1-10-9-13(25-16(18)19)5-6-15(10)20-17(24)23(4)8-7-14-11(2)21-22-12(14)3/h5-6,9,16H,7-8H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: VULIRSFDASPPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• 别名: N'-[4-(difluoromethoxy)-2-methylphenyl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.044792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2521281
• LogD (pH = 7.4): 3.255478
• Log P: 3.255521
• 摩尔折射率: 93.7006 cm^3
• 极化性: 33.75025 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.06
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6