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

• ChemBase编号: 507372
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c2nc3c([nH]2)c(c(c(c3C)C)C)C)nn2c(c1)CN(CC2)C1CCOCC1
• Canonical SMILES: Cc1c(C)c(C)c(c2c1nc([nH]2)c1cc2n(n1)CCN(C2)C1CCOCC1)C
• InChI: InChI=1S/C22H29N5O/c1-13-14(2)16(4)21-20(15(13)3)23-22(24-21)19-11-18-12-26(7-8-27(18)25-19)17-5-9-28-10-6-17/h11,17H,5-10,12H2,1-4H3,(H,23,24)
• InChIKey: APVPLTFMRYDVQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6,7-tetramethyl-2-[5-(oxan-4-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 4,5,6,7-tetramethyl-2-[5-(oxan-4-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 5-(tetrahydro-2H-pyran-4-yl)-2-(4,5,6,7-tetramethyl-1H-benzimidazol-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 11.492067
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5111314
• LogD (pH = 7.4): 3.4300907
• Log P: 3.8027291
• 摩尔折射率: 133.693 cm^3
• 极化性: 44.212963 Å^3
• 极化表面积: 58.97 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: 3.59
• LOG S: -4.03
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 2