N,N-dimethyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazol-5-amine

• ChemBase编号: 757867
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: n1c([nH]nc1c1cc(c2n(ncc2)C)ccc1)N(C)C
• Canonical SMILES: CN(c1[nH]nc(n1)c1cccc(c1)c1ccnn1C)C
• InChI: InChI=1S/C14H16N6/c1-19(2)14-16-13(17-18-14)11-6-4-5-10(9-11)12-7-8-15-20(12)3/h4-9H,1-3H3,(H,16,17,18)
• InChIKey: KSZUXMUXKIOMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazol-5-amine
• IUPAC传统名: N,N-dimethyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-2H-1,2,4-triazol-3-amine
• 别名: N,N-dimethyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 9.98351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7581685
• LogD (pH = 7.4): 2.7573369
• Log P: 2.7584398
• 摩尔折射率: 102.1496 cm^3
• 极化性: 30.868109 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.31
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3