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

• ChemBase编号: 432422
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12n(nc(c1)CNC(=O)c1c(c3nc[nH]n3)cccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C19H21N7O2/c1-13(27)25-7-4-8-26-15(11-25)9-14(24-26)10-20-19(28)17-6-3-2-5-16(17)18-21-12-22-23-18/h2-3,5-6,9,12H,4,7-8,10-11H2,1H3,(H,20,28)(H,21,22,23)
• InChIKey: XGXLKOORFBGJQI-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)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.82884
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22393101
• LogD (pH = 7.4): 0.20861253
• Log P: 0.22419861
• 摩尔折射率: 126.8873 cm^3
• 极化性: 39.160122 Å^3
• 极化表面积: 108.8 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: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.69
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4