4-({5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 694828
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(onc1CN1CCOCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H19N5O2/c1-3-14(12-22-6-2-5-18-22)11-15(4-1)17-19-16(20-24-17)13-21-7-9-23-10-8-21/h1-6,11H,7-10,12-13H2
• InChIKey: LRXOTTOXZBATCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.963312
• LogD (pH = 7.4): 2.0225098
• Log P: 2.023319
• 摩尔折射率: 112.4196 cm^3
• 极化性: 34.57832 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.8
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5