2-[5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 673711
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1c(ccs1)C)CC2
• Canonical SMILES: Cc1ccsc1C(=O)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H17N5OS/c1-12-6-9-26-17(12)19(25)23-7-8-24-13(11-23)10-16(22-24)18-20-14-4-2-3-5-15(14)21-18/h2-6,9-10H,7-8,11H2,1H3,(H,20,21)
• InChIKey: VJQKKDPPXWDPAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(3-methylthiophene-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(3-methyl-2-thienyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.281713
• LogD (pH = 7.4): 3.2944748
• Log P: 3.2952292
• 摩尔折射率: 121.9255 cm^3
• 极化性: 39.372017 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 3.33
• LOG S: -4.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2