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

• ChemBase编号: 506356
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: n1c(noc1CN(CCc1c([nH]nc1C)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20ClN5O/c1-11-15(12(2)21-20-11)8-9-23(3)10-16-19-17(22-24-16)13-4-6-14(18)7-5-13/h4-7H,8-10H2,1-3H3,(H,20,21)
• InChIKey: CRXCPKPRGWTZOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4580605
• LogD (pH = 7.4): 3.1092522
• Log P: 3.4760642
• 摩尔折射率: 107.5559 cm^3
• 极化性: 36.330246 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.55
• LOG S: -4.02
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6