N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(2-methylphenyl)propanamide

• ChemBase编号: 361233
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(C)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(CCc1ccccc1C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-15-6-3-4-7-17(15)8-9-20(26)21-13-18-12-19-14-23(16(2)25)10-5-11-24(19)22-18/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3,(H,21,26)
• InChIKey: KRFYNGYKORNQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.454462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1962214
• LogD (pH = 7.4): 1.1962494
• Log P: 1.1962497
• 摩尔折射率: 112.3083 cm^3
• 极化性: 38.593277 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5