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

• ChemBase编号: 553221
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C16H19N5O/c1-13-18-19-16(22-13)12-20(2)10-14-4-6-15(7-5-14)11-21-9-3-8-17-21/h3-9H,10-12H2,1-2H3
• InChIKey: HDVAIUXIEOVAAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12512623
• LogD (pH = 7.4): 0.910584
• Log P: 0.9691198
• 摩尔折射率: 97.4226 cm^3
• 极化性: 32.00192 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.4
• LOG S: -1.56
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6