N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 522102
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1cn(nc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnn(c1)C)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c1-22-11-14(9-20-22)17(25)19-10-15-8-16-12-23(6-3-7-24(16)21-15)18(26)13-4-2-5-13/h8-9,11,13H,2-7,10,12H2,1H3,(H,19,25)
• InChIKey: WFYQEPWBHHJOQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylpyrazole-4-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.231329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08972333
• LogD (pH = 7.4): -0.08968189
• Log P: -0.08968079
• 摩尔折射率: 119.5183 cm^3
• 极化性: 36.353424 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.84
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 4