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

• ChemBase编号: 673540
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H24N6O2/c1-12-8-19-23(10-12)13(2)17(25)18-9-15-7-16-11-21(14(3)24)5-4-6-22(16)20-15/h7-8,10,13H,4-6,9,11H2,1-3H3,(H,18,25)
• InChIKey: QFSPSFILENKQFV-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-(4-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(4-methylpyrazol-1-yl)propanamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Log P: -0.41145965
• 摩尔折射率: 115.8816 cm^3
• 极化性: 35.443306 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.191017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4115843
• LogD (pH = 7.4): -0.41146183

Provided by Chembridge

• Log P: -0.83
• LOG S: -2.31
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1