3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-{[3-(difluoromethoxy)phenyl]methyl}urea

• ChemBase编号: 627224
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(n(ncc1)C(C1CC1)C)NC(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-11(13-5-6-13)23-15(7-8-21-23)22-17(24)20-10-12-3-2-4-14(9-12)25-16(18)19/h2-4,7-9,11,13,16H,5-6,10H2,1H3,(H2,20,22,24)
• InChIKey: DVICRLDNQRZHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-1-{[3-(difluoromethoxy)phenyl]methyl}urea
• IUPAC传统名: 3-[2-(1-cyclopropylethyl)pyrazol-3-yl]-1-{[3-(difluoromethoxy)phenyl]methyl}urea
• 别名: N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-N'-[3-(difluoromethoxy)benzyl]urea

理论计算性质

JChem

• Log P: 3.3089502
• 摩尔折射率: 100.0966 cm^3
• 极化性: 33.190098 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.294647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3088877
• LogD (pH = 7.4): 3.3089488

Provided by Chembridge

• Log P: 2.85
• LOG S: -4.19
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2