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

• ChemBase编号: 513763
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN(Cc1nc(no1)C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN(Cc1onc(n1)C)C
• InChI: InChI=1S/C16H19N5O2/c1-11-18-15(23-20-11)10-21(2)9-13-8-17-19-16(13)12-4-6-14(22-3)7-5-12/h4-8H,9-10H2,1-3H3,(H,17,19)
• InChIKey: HKQOEODSDKTHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: {[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: 1-[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.527568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2944207
• LogD (pH = 7.4): 2.239331
• Log P: 2.2849674
• 摩尔折射率: 88.6956 cm^3
• 极化性: 34.106716 Å^3
• 极化表面积: 80.07 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: 1
• Log P: 1.66
• LOG S: -1.89
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6