3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]urea

• ChemBase编号: 434292
• 分子式: C16H16F5N3O2
• 平均质量: 377.309156
• 单一同位素质量: 377.11626787
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(c(C(F)(F)F)c(c1)F)F)C1CC1
• Canonical SMILES: O=C(Nc1cc(F)c(c(c1)F)C(F)(F)F)NCC1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C16H16F5N3O2/c17-11-4-9(5-12(18)14(11)16(19,20)21)23-15(26)22-6-8-3-13(25)24(7-8)10-1-2-10/h4-5,8,10H,1-3,6-7H2,(H2,22,23,26)
• InChIKey: KDCBQJMZWIPXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1-[3,5-difluoro-4-(trifluoromethyl)phenyl]urea
• 别名: N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[3,5-difluoro-4-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.590789
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8623983
• LogD (pH = 7.4): 1.8623958
• Log P: 1.8623984
• 摩尔折射率: 83.3069 cm^3
• 极化性: 29.907555 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5