2-methyl-5-{2-[5-(1H-pyrazol-3-yl)thiophen-2-yl]-1H-imidazol-1-yl}pyridine

• ChemBase编号: 387716
• 分子式: C16H13N5S
• 平均质量: 307.37292
• 单一同位素质量: 307.08916644
• SMILES: c1(n(c2cnc(cc2)C)ccn1)c1sc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1ccc(cn1)n1ccnc1c1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C16H13N5S/c1-11-2-3-12(10-18-11)21-9-8-17-16(21)15-5-4-14(22-15)13-6-7-19-20-13/h2-10H,1H3,(H,19,20)
• InChIKey: PFJXRYWTPNJSTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.233602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2737877
• LogD (pH = 7.4): 2.775512
• Log P: 2.7859921
• 摩尔折射率: 106.6682 cm^3
• 极化性: 35.01722 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.13
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3