2-phenoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 507252
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H22N4O2/c26-21(23-14-16-13-17-15-22-11-6-12-25(17)24-16)19-9-4-5-10-20(19)27-18-7-2-1-3-8-18/h1-5,7-10,13,22H,6,11-12,14-15H2,(H,23,26)
• InChIKey: LEVTWBDONROYOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 2-phenoxy-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 2-phenoxy-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.769528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7371217
• LogD (pH = 7.4): 0.8913776
• Log P: 2.1484392
• 摩尔折射率: 115.2896 cm^3
• 极化性: 39.809258 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: 2.23
• LOG S: -3.75
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5