N,N-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]aniline

• ChemBase编号: 862370
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: C(=O)(N1CCN(Cc2nnc[nH]2)CC1)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCN(CC1)Cc1nnc[nH]1
• InChI: InChI=1S/C16H22N6O/c1-20(2)14-5-3-4-13(10-14)16(23)22-8-6-21(7-9-22)11-15-17-12-18-19-15/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18,19)
• InChIKey: ZAXYOIOFUYORLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[4-(4H-1,2,4-triazol-3-ylmethyl)piperazine-1-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[4-(4H-1,2,4-triazol-3-ylmethyl)piperazin-1-yl]carbonyl}aniline

理论计算性质

JChem

• Acid pKa: 9.612929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1192817
• LogD (pH = 7.4): -0.058637064
• Log P: -0.054880437
• 摩尔折射率: 92.5191 cm^3
• 极化性: 33.524925 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.88
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4