5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1-[1-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 356475
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: c1(n(cnc1c1ccccc1)C(c1sccc1)C)c1[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1c(ncn1C(c1cccs1)C)c1ccccc1
• InChI: InChI=1S/C19H18N4S/c1-13-11-16(22-21-13)19-18(15-7-4-3-5-8-15)20-12-23(19)14(2)17-9-6-10-24-17/h3-12,14H,1-2H3,(H,21,22)
• InChIKey: IAHANZAXEFZISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1-[1-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 5-(5-methyl-2H-pyrazol-3-yl)-4-phenyl-1-[1-(thiophen-2-yl)ethyl]imidazole
• 别名: 3-methyl-5-{4-phenyl-1-[1-(2-thienyl)ethyl]-1H-imidazol-5-yl}-1H-pyrazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.3
• 极化表面积: 46.5 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.746673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9735467
• LogD (pH = 7.4): 4.086543
• Log P: 4.0882387
• 摩尔折射率: 97.7651 cm^3
• 极化性: 39.506294 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4