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

• ChemBase编号: 448774
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c12n(nc(c1)CNC(=O)C1(CC1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)C1(C)CC1)C1CCC1
• InChI: InChI=1S/C18H26N4O2/c1-18(6-7-18)17(24)19-11-14-10-15-12-21(8-3-9-22(15)20-14)16(23)13-4-2-5-13/h10,13H,2-9,11-12H2,1H3,(H,19,24)
• InChIKey: ATMMVRZPXYLLNX-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-methylcyclopropane-1-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-methylcyclopropane-1-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.9439945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9640665
• LogD (pH = 7.4): 0.96409476
• Log P: 0.96409523
• 摩尔折射率: 101.8446 cm^3
• 极化性: 35.004494 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4