4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 831911
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N3CCOCC3)C2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O/c1-15-10-16(2)23(20-15)18-5-3-4-17(11-18)12-21-13-19(14-21)22-6-8-24-9-7-22/h3-5,10-11,19H,6-9,12-14H2,1-2H3
• InChIKey: XDEHLJCKPPMEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}azetidin-3-yl)morpholine
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]azetidin-3-yl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0870414
• LogD (pH = 7.4): 1.5950714
• Log P: 2.0197787
• 摩尔折射率: 97.4984 cm^3
• 极化性: 37.96144 Å^3
• 极化表面积: 33.53 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: 1.02
• LOG S: -1.44
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4