4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole

• ChemBase编号: 577043
• 分子式: C20H24N4S
• 平均质量: 352.49636
• 单一同位素质量: 352.17216779
• SMILES: c1(c2c(ncn2CCSC(C)C)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCSC(C)C)cnc1c1ccccc1
• InChI: InChI=1S/C20H24N4S/c1-4-10-24-14-18(13-22-24)20-19(17-8-6-5-7-9-17)21-15-23(20)11-12-25-16(2)3/h4-9,13-16H,1,10-12H2,2-3H3
• InChIKey: JPIXBKNJBFAANF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1-[2-(propan-2-ylsulfanyl)ethyl]-1H-imidazole
• IUPAC传统名: 1-[2-(isopropylsulfanyl)ethyl]-4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazole
• 别名: 1-allyl-4-{1-[2-(isopropylthio)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

JChem

• 摩尔折射率: 118.1452 cm^3
• 极化性: 43.444283 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.060529
• LogD (pH = 7.4): 4.19399
• Log P: 4.19606

Provided by Chembridge

• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 2
• 质子供体: 0
• Log P: 5.45
• LOG S: -6.42