1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 361033
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: n1c(noc1c1cnc(N2CC(CC2)N)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC1CCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)13-3-1-2-11(8-13)16-24-17(27-25-16)12-4-5-15(23-9-12)26-7-6-14(22)10-26/h1-5,8-9,14H,6-7,10,22H2
• InChIKey: WLKIDDXIHDMHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine
• 别名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6516796
• LogD (pH = 7.4): 1.4710585
• Log P: 3.8349059
• 摩尔折射率: 116.2621 cm^3
• 极化性: 35.42527 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.1
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4