4-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 327863
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-24-19-4-3-16(11-17(19)13-23-6-2-5-20-23)12-21-14-18(15-21)22-7-9-25-10-8-22/h2-6,11,18H,7-10,12-15H2,1H3
• InChIKey: COWZVFKVKBUKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17698388
• LogD (pH = 7.4): 1.3546197
• Log P: 1.5976907
• 摩尔折射率: 109.3747 cm^3
• 极化性: 38.02363 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -0.41
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6