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

• ChemBase编号: 606850
• 分子式: C20H23N7S
• 平均质量: 393.50852
• 单一同位素质量: 393.17356477
• SMILES: n1c(c(n(c1)CCSc1ncn[nH]1)CCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCc1n(CCSc2ncn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C20H23N7S/c1-15-12-16(2)27(25-15)9-8-18-19(17-6-4-3-5-7-17)22-14-26(18)10-11-28-20-21-13-23-24-20/h3-7,12-14H,8-11H2,1-2H3,(H,21,23,24)
• InChIKey: WZQYVFQPRZCVGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4246397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.497219
• LogD (pH = 7.4): 2.7416675
• Log P: 2.8648562
• 摩尔折射率: 126.0597 cm^3
• 极化性: 43.73458 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.53
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8