3-(5-chloro-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole

• ChemBase编号: 789909
• 分子式: C18H18ClFN4O
• 平均质量: 360.8131232
• 单一同位素质量: 360.11531712
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C18H18ClFN4O/c1-11-9-15(22-25-11)17-14(18(19)23(2)21-17)10-24-8-7-16(24)12-3-5-13(20)6-4-12/h3-6,9,16H,7-8,10H2,1-2H3
• InChIKey: NXECFYNQNSOPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloro-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(5-chloro-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methylpyrazol-3-yl)-5-methyl-1,2-oxazole
• 别名: 3-(5-chloro-4-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}-1-methyl-1H-pyrazol-3-yl)-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3951278
• LogD (pH = 7.4): 3.405348
• Log P: 3.4599676
• 摩尔折射率: 106.6895 cm^3
• 极化性: 36.940346 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4