5-(2-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 596514
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c1(c2c(ncn2CCc2nnn[nH]2)c2ccccc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n(cnc1c1ccccc1)CCc1[nH]nnn1)C
• InChI: InChI=1S/C20H22N8/c1-4-11-28-15(3)18(14(2)24-28)20-19(16-8-6-5-7-9-16)21-13-27(20)12-10-17-22-25-26-23-17/h4-9,13H,1,10-12H2,2-3H3,(H,22,23,25,26)
• InChIKey: VAPPFQUFULMQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(2-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}ethyl)-1H-1,2,3,4-tetrazole
• 别名: 5-{2-[5-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 5.087458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8225923
• LogD (pH = 7.4): 0.91052854
• Log P: 1.9667084
• 摩尔折射率: 122.3943 cm^3
• 极化性: 42.85368 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.18
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 7