[(3-methyl-1H-pyrazol-5-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 357990
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1CN(Cc1[nH]nc(c1)C)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1[nH]nc(c1)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-3-9-22(11-15-10-13(2)19-20-15)12-16-18-17(21-23-16)14-7-5-4-6-8-14/h3-8,10H,1,9,11-12H2,2H3,(H,19,20)
• InChIKey: SGKYICZRHGPWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1H-pyrazol-5-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(5-methyl-2H-pyrazol-3-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-ylamine
• 别名: N-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.6086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7889404
• LogD (pH = 7.4): 3.0821555
• Log P: 3.0875268
• 摩尔折射率: 101.8866 cm^3
• 极化性: 34.367058 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.44
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7