4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(oxolan-3-ylmethyl)aniline

• ChemBase编号: 679533
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c([nH]c(n1)C)c1ccc(NCC2COCC2)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NCC1COCC1
• InChI: InChI=1S/C14H18N4O/c1-10-16-14(18-17-10)12-2-4-13(5-3-12)15-8-11-6-7-19-9-11/h2-5,11,15H,6-9H2,1H3,(H,16,17,18)
• InChIKey: CFVALEGLKZHSTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(oxolan-3-ylmethyl)aniline
• IUPAC传统名: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(oxolan-3-ylmethyl)aniline
• 别名: 4-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(tetrahydro-3-furanylmethyl)aniline

理论计算性质

JChem

• 极化性: 28.597595 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.698038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50706345
• LogD (pH = 7.4): 0.53315806
• Log P: 0.53371215
• 摩尔折射率: 87.5588 cm^3

Provided by Chembridge

• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.88