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

• ChemBase编号: 354837
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc(on1)CN(Cc1n[nH]c(c1)C)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C18H23N5O4/c1-11-8-12(21-20-11)9-23(2)10-15-19-18(22-27-15)13-6-7-14(24-3)17(26-5)16(13)25-4/h6-8H,9-10H2,1-5H3,(H,20,21)
• InChIKey: OGSRISCYELDICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485273
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7105683
• LogD (pH = 7.4): 2.0023685
• Log P: 2.0077066
• 摩尔折射率: 112.272 cm^3
• 极化性: 38.522305 Å^3
• 极化表面积: 98.53 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: 1
• Log P: 0.43
• LOG S: -2.67
• 极化表面积: 98.53 Å^2
• 可自由旋转的化学键: 5