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

• ChemBase编号: 323752
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(Cc1nnc(o1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc2c1cccc2)Cc1nnc(o1)C
• InChI: InChI=1S/C19H19N5O/c1-13-21-22-18(25-13)12-24(2)11-15-10-20-23-19(15)17-9-5-7-14-6-3-4-8-16(14)17/h3-10H,11-12H2,1-2H3,(H,20,23)
• InChIKey: NTPBGBYAYTTXGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1067003
• LogD (pH = 7.4): 2.0924404
• Log P: 2.143523
• 摩尔折射率: 98.8084 cm^3
• 极化性: 39.146965 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.78
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5