2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase编号: 385066
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1cc2nc([nH]c2cc1)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)nc([nH]2)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N6O/c1-12-21-16-4-3-13(7-17(16)22-12)8-18(25)20-10-14-9-15-11-19-5-2-6-24(15)23-14/h3-4,7,9,19H,2,5-6,8,10-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ZREQPCWIDLPPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(2-methyl-1H-benzimidazol-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.660674
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6044307
• LogD (pH = 7.4): -1.2497153
• Log P: 0.037640285
• 摩尔折射率: 106.4514 cm^3
• 极化性: 37.614353 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.8
• LOG S: -2.29
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4