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

• ChemBase编号: 391184
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(noc1CN(CCn1nc(cc1C)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-13-11-14(2)24(21-13)10-9-23(3)12-17-20-18(22-27-17)15-5-7-16(8-6-15)19(25)26-4/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: GNVWCDJUGKZSOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4615614
• LogD (pH = 7.4): 2.6969805
• Log P: 2.7975192
• 摩尔折射率: 124.7138 cm^3
• 极化性: 38.88891 Å^3
• 极化表面积: 86.28 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: 8
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.6
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 7