2-cyclohexyl-5-(1-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-imidazol-2-yl)pyrimidine

• ChemBase编号: 395549
• 分子式: C21H22N8
• 平均质量: 386.45298
• 单一同位素质量: 386.19674274
• SMILES: c1(n(Cc2cc(c3nnn[nH]3)ccc2)ccn1)c1cnc(nc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1ncc(cn1)c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C21H22N8/c1-2-6-16(7-3-1)19-23-12-18(13-24-19)21-22-9-10-29(21)14-15-5-4-8-17(11-15)20-25-27-28-26-20/h4-5,8-13,16H,1-3,6-7,14H2,(H,25,26,27,28)
• InChIKey: SNVJSPNCKYDOEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2766743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2957973
• LogD (pH = 7.4): 2.198976
• Log P: 2.3530753
• 摩尔折射率: 133.4768 cm^3
• 极化性: 42.558117 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.61
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 5