1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyrrolidin-3-yl)urea

• ChemBase编号: 364757
• 分子式: C12H13ClF3N3O
• 平均质量: 307.6993296
• 单一同位素质量: 307.06992439
• SMILES: c1(C(F)(F)F)c(NC(=O)NC2CCNC2)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)NC1CNCC1
• InChI: InChI=1S/C12H13ClF3N3O/c13-7-1-2-10(9(5-7)12(14,15)16)19-11(20)18-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20)
• InChIKey: NDOJYSHBPFSEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyrrolidin-3-yl)urea
• IUPAC传统名: 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(pyrrolidin-3-yl)urea
• 别名: N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-pyrrolidin-3-ylurea

理论计算性质

JChem

• Acid pKa: 12.252686
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.066029
• LogD (pH = 7.4): -0.64361817
• Log P: 2.0445487
• 摩尔折射率: 70.5639 cm^3
• 极化性: 25.809408 Å^3
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.27
• LOG S: -4.24
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3