4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 770913
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(ncc(c1)CN1CC(N2CCOCC2)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C18H24N4O2/c1-23-18-5-3-2-4-17(18)22-12-15(10-19-22)11-20-13-16(14-20)21-6-8-24-9-7-21/h2-5,10,12,16H,6-9,11,13-14H2,1H3
• InChIKey: QBOCOQJMUWQWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}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): 0.07175677
• LogD (pH = 7.4): 1.3998681
• Log P: 1.531176
• 摩尔折射率: 94.2204 cm^3
• 极化性: 36.944763 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -0.97
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5