2-(2-methoxyethoxy)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 437876
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(c2nn3c(c2)CN(C(=O)COCCOC)CCC3)nc2c(n1C)cccc2
• Canonical SMILES: COCCOCC(=O)N1CCCn2c(C1)cc(n2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N5O3/c1-23-18-7-4-3-6-16(18)21-20(23)17-12-15-13-24(8-5-9-25(15)22-17)19(26)14-28-11-10-27-2/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: ALCQRHPNTRJDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethoxy)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-methoxyethoxy)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: 5-[(2-methoxyethoxy)acetyl]-2-(1-methyl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 19.76276
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0671337
• LogD (pH = 7.4): 1.0771612
• Log P: 1.0772907
• 摩尔折射率: 126.5829 cm^3
• 极化性: 41.925312 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.83
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6