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

• ChemBase编号: 722390
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)nn2c(c1)CN(C(=O)C1OCCC1)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)c1[nH]c2c(n1)cc(c(c2)C)C)C1CCCO1
• InChI: InChI=1S/C20H23N5O2/c1-12-8-15-16(9-13(12)2)22-19(21-15)17-10-14-11-24(5-6-25(14)23-17)20(26)18-4-3-7-27-18/h8-10,18H,3-7,11H2,1-2H3,(H,21,22)
• InChIKey: MBVHXSGVHZLDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.695712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4298482
• LogD (pH = 7.4): 2.4842873
• Log P: 2.4852269
• 摩尔折射率: 123.146 cm^3
• 极化性: 40.426025 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 2