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

• ChemBase编号: 680404
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H24N6O2/c1-11(7-14-8-12(2)19-20-14)18-17(25)16-9-15-10-22(13(3)24)5-4-6-23(15)21-16/h8-9,11H,4-7,10H2,1-3H3,(H,18,25)(H,19,20)
• InChIKey: QMUVWLRQBVWCPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6067634
• LogD (pH = 7.4): -0.605454
• Log P: -0.6054373
• 摩尔折射率: 106.2055 cm^3
• 极化性: 35.24296 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: -0.99
• LOG S: -2.18
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4