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

• ChemBase编号: 468304
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(ccc1)C)Cl)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C18H21ClN4O2/c1-12-5-3-6-16(17(12)19)18(25)20-10-14-9-15-11-22(13(2)24)7-4-8-23(15)21-14/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H,20,25)
• InChIKey: RGWALOOFPORRAY-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-chloro-3-methylbenzamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-chloro-3-methylbenzamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-chloro-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.509483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3755319
• LogD (pH = 7.4): 1.3755597
• Log P: 1.3755603
• 摩尔折射率: 108.4607 cm^3
• 极化性: 36.61584 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3