1-(2-{4-[2-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]phenyl}phenyl)ethan-1-one

• ChemBase编号: 748778
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(c2c(c3ccc(c4c(C(=O)C)cccc4)cc3)ccnc2C)nn[nH]n1
• Canonical SMILES: Cc1nccc(c1c1n[nH]nn1)c1ccc(cc1)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H17N5O/c1-13-20(21-23-25-26-24-21)19(11-12-22-13)16-9-7-15(8-10-16)18-6-4-3-5-17(18)14(2)27/h3-12H,1-2H3,(H,23,24,25,26)
• InChIKey: RPNABCBGTWULKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]phenyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[2-methyl-3-(2H-1,2,3,4-tetrazol-5-yl)pyridin-4-yl]phenyl}phenyl)ethanone
• 别名: 1-{4'-[2-methyl-3-(2H-tetrazol-5-yl)pyridin-4-yl]biphenyl-2-yl}ethanone

理论计算性质

JChem

• Acid pKa: 7.2517834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.597667
• LogD (pH = 7.4): 3.3393815
• Log P: 3.7048974
• 摩尔折射率: 116.53 cm^3
• 极化性: 42.248093 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.32
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4