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

• ChemBase编号: 337812
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nc(cc1C)C)C(c1ncn[nH]1)C
• Canonical SMILES: Cc1nn(c(c1)C)CCc1c(ncn1C(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C20H23N7/c1-14-11-15(2)27(25-14)10-9-18-19(17-7-5-4-6-8-17)22-13-26(18)16(3)20-21-12-23-24-20/h4-8,11-13,16H,9-10H2,1-3H3,(H,21,23,24)
• InChIKey: BZSAFBFXWLLZMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.603617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0549097
• LogD (pH = 7.4): 2.5183616
• Log P: 2.5588212
• 摩尔折射率: 117.9688 cm^3
• 极化性: 40.6656 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.51
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6