3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)-1H-pyrazole

• ChemBase编号: 375757
• 分子式: C13H13N5S
• 平均质量: 271.34082
• 单一同位素质量: 271.08916644
• SMILES: c12C(c3sc(c4n[nH]cc4)cc3)NCCc2[nH]cn1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(s1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C13H13N5S/c1-2-11(19-10(1)8-4-6-17-18-8)13-12-9(3-5-14-13)15-7-16-12/h1-2,4,6-7,13-14H,3,5H2,(H,15,16)(H,17,18)
• InChIKey: YJCZPRIKDSRWDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)-1H-pyrazole
• IUPAC传统名: 3-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}thiophen-2-yl)-1H-pyrazole
• 别名: 4-[5-(1H-pyrazol-3-yl)-2-thienyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.918448
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.032861494
• LogD (pH = 7.4): 1.2193905
• Log P: 1.4090612
• 摩尔折射率: 74.5196 cm^3
• 极化性: 29.397974 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.1
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 2