2-[4-(1H-imidazol-1-yl)phenyl]-1-[1-(thiophen-3-yl)propan-2-yl]-1H-imidazole

• ChemBase编号: 784566
• 分子式: C19H18N4S
• 平均质量: 334.43802
• 单一同位素质量: 334.1252176
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)C(Cc1cscc1)C
• Canonical SMILES: CC(n1ccnc1c1ccc(cc1)n1cncc1)Cc1cscc1
• InChI: InChI=1S/C19H18N4S/c1-15(12-16-6-11-24-13-16)23-10-8-21-19(23)17-2-4-18(5-3-17)22-9-7-20-14-22/h2-11,13-15H,12H2,1H3
• InChIKey: NLPYCWSGKWXLME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.949784
• LogD (pH = 7.4): 4.0169983
• Log P: 4.076538
• 摩尔折射率: 117.8517 cm^3
• 极化性: 38.110073 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.61
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5