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

• ChemBase编号: 865976
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n12nc(cc1CNCCC2)CNC(=O)COc1c(Cl)cccc1
• Canonical SMILES: O=C(COc1ccccc1Cl)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19ClN4O2/c17-14-4-1-2-5-15(14)23-11-16(22)19-9-12-8-13-10-18-6-3-7-21(13)20-12/h1-2,4-5,8,18H,3,6-7,9-11H2,(H,19,22)
• InChIKey: CURKFVFTBZACGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(2-chlorophenoxy)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-(2-chlorophenoxy)-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: 12.349656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9706354
• LogD (pH = 7.4): -0.34214333
• Log P: 0.9149258
• 摩尔折射率: 99.1452 cm^3
• 极化性: 34.1347 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.41
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5