3-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 648775
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1ccc(OC(F)F)cc1)C1CC1
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N(C1CC1)Cc1c(C)nn(c1C)C)F
• InChI: InChI=1S/C18H22F2N4O2/c1-11-16(12(2)23(3)22-11)10-24(14-6-7-14)18(25)21-13-4-8-15(9-5-13)26-17(19)20/h4-5,8-9,14,17H,6-7,10H2,1-3H3,(H,21,25)
• InChIKey: YRXCYQJXBMUDRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 3-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-[(trimethylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-[4-(difluoromethoxy)phenyl]-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.785092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.040609
• LogD (pH = 7.4): 3.0426526
• Log P: 3.042679
• 摩尔折射率: 106.3316 cm^3
• 极化性: 34.860687 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6