5-acetyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 677494
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1cccnc1)NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)10-18(16-6-4-7-21-12-16)22-20(27)19-11-17-13-24(15(3)26)8-5-9-25(17)23-19/h4,6-7,11-12,14,18H,5,8-10,13H2,1-3H3,(H,22,27)
• InChIKey: PZBCABQETNNVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[3-methyl-1-(pyridin-3-yl)butyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-(3-methyl-1-pyridin-3-ylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.074727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9466896
• LogD (pH = 7.4): 1.0145292
• Log P: 1.0154854
• 摩尔折射率: 114.7004 cm^3
• 极化性: 39.416584 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 0.19
• LOG S: -2.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5