N,N-dimethyl-2-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]aniline

• ChemBase编号: 453573
• 分子式: C12H13N7
• 平均质量: 255.27852
• 单一同位素质量: 255.12324345
• SMILES: c1(n2ncc(c2)c2c(N(C)C)cccc2)nnn[nH]1
• Canonical SMILES: CN(c1ccccc1c1cnn(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C12H13N7/c1-18(2)11-6-4-3-5-10(11)9-7-13-19(8-9)12-14-16-17-15-12/h3-8H,1-2H3,(H,14,15,16,17)
• InChIKey: UZVGQRBNWWNLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]aniline
• IUPAC传统名: N,N-dimethyl-2-[1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]aniline
• 别名: N,N-dimethyl-2-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]aniline

理论计算性质

JChem

• Acid pKa: 5.7406216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4965526
• LogD (pH = 7.4): 0.3947767
• Log P: 1.5274584
• 摩尔折射率: 75.7184 cm^3
• 极化性: 27.570496 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.71
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3