5-methoxy-2-[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 365666
• 分子式: C21H21N7O2
• 平均质量: 403.43714
• 单一同位素质量: 403.17567295
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(C(=O)c1ncc(nc1)C)CCC2
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CCC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C21H21N7O2/c1-13-10-23-19(11-22-13)21(29)27-6-3-7-28-14(12-27)8-18(26-28)20-24-16-5-4-15(30-2)9-17(16)25-20/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,24,25)
• InChIKey: MRFYXDITMYZAMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[5-(5-methylpyrazine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methoxy-2-[5-(5-methylpyrazine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(5-methoxy-1H-benzimidazol-2-yl)-5-[(5-methylpyrazin-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 10.545547
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81551194
• LogD (pH = 7.4): 0.85232246
• Log P: 0.85309047
• 摩尔折射率: 131.2287 cm^3
• 极化性: 43.287464 Å^3
• 极化表面积: 101.82 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.65
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3