2-methyl-2-{4-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]phenyl}propanenitrile

• ChemBase编号: 512107
• 分子式: C14H13N7
• 平均质量: 279.29992
• 单一同位素质量: 279.12324345
• SMILES: c1(n2ncc(c2)c2ccc(C(C#N)(C)C)cc2)nnn[nH]1
• Canonical SMILES: N#CC(c1ccc(cc1)c1cnn(c1)c1nnn[nH]1)(C)C
• InChI: InChI=1S/C14H13N7/c1-14(2,9-15)12-5-3-10(4-6-12)11-7-16-21(8-11)13-17-19-20-18-13/h3-8H,1-2H3,(H,17,18,19,20)
• InChIKey: GJPSMBUQWDKQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-{4-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]phenyl}propanenitrile

理论计算性质

JChem

• Acid pKa: 5.708022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2378273
• LogD (pH = 7.4): 1.0831406
• Log P: 2.4410272
• 摩尔折射率: 80.6522 cm^3
• 极化性: 29.952604 Å^3
• 极化表面积: 96.07 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.0
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3