{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 688614
• 分子式: C17H20ClN5O2
• 平均质量: 361.826
• 单一同位素质量: 361.13055259
• SMILES: n1(ncc(c1)CN(Cc1nc(no1)CCOC)C)c1ccc(cc1)Cl
• Canonical SMILES: COCCc1noc(n1)CN(Cc1cnn(c1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H20ClN5O2/c1-22(12-17-20-16(21-25-17)7-8-24-2)10-13-9-19-23(11-13)15-5-3-14(18)4-6-15/h3-6,9,11H,7-8,10,12H2,1-2H3
• InChIKey: CSDUEBXWPFUECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: {[1-(4-chlorophenyl)pyrazol-4-yl]methyl}({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2059822
• LogD (pH = 7.4): 2.6399336
• Log P: 2.6495454
• 摩尔折射率: 98.1001 cm^3
• 极化性: 37.169533 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.83
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 8