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

• ChemBase编号: 487574
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c12n(nc(c1)CNC(=O)CCNC(=O)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCNC(=O)C)C
• InChI: InChI=1S/C17H29N5O2/c1-13(2)11-21-7-4-8-22-16(12-21)9-15(20-22)10-19-17(24)5-6-18-14(3)23/h9,13H,4-8,10-12H2,1-3H3,(H,18,23)(H,19,24)
• InChIKey: PNLSNOPXXGOTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC传统名: 3-acetamido-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• 别名: N~3~-acetyl-N~1~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.100749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3117628
• LogD (pH = 7.4): -1.5583639
• Log P: -0.44694185
• 摩尔折射率: 104.9201 cm^3
• 极化性: 36.061443 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -2.2
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7