{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 429087
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc(no1)c1ccc(cc1)Cl)C(C)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24ClN5O/c1-12(2)25(10-17-13(3)22-24(5)14(17)4)11-18-21-19(23-26-18)15-6-8-16(20)9-7-15/h6-9,12H,10-11H2,1-5H3
• InChIKey: WBGJQJBYDIAEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5178082
• LogD (pH = 7.4): 3.8610284
• Log P: 3.9976301
• 摩尔折射率: 127.1843 cm^3
• 极化性: 40.00192 Å^3
• 极化表面积: 59.98 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.7
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5