methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 610992
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(n(nc1)CCC)C)CN(Cc1onc(c1)C)C
• Canonical SMILES: CCCn1ncc(c1C)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C14H22N4O/c1-5-6-18-12(3)13(8-15-18)9-17(4)10-14-7-11(2)16-19-14/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: HLDFKUKLUZJTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(5-methyl-1-propylpyrazol-4-yl)methyl]amine
• 别名: N-methyl-1-(3-methylisoxazol-5-yl)-N-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.113260336
• LogD (pH = 7.4): 1.4334193
• Log P: 1.5617841
• 摩尔折射率: 88.45 cm^3
• 极化性: 28.72703 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.51
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6