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

• ChemBase编号: 434917
• 分子式: C19H19N7S
• 平均质量: 377.46606
• 单一同位素质量: 377.14226464
• SMILES: c1(c2c(ncn2CCSc2[nH]nnc2)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCSc2cnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C19H19N7S/c1-2-8-26-13-16(11-22-26)19-18(15-6-4-3-5-7-15)20-14-25(19)9-10-27-17-12-21-24-23-17/h2-7,11-14H,1,8-10H2,(H,21,23,24)
• InChIKey: SSEQJXVAINFUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.563687
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8815486
• LogD (pH = 7.4): 2.7984054
• Log P: 3.0207157
• 摩尔折射率: 120.1023 cm^3
• 极化性: 43.347717 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: 4.2
• LOG S: -5.54
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8