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

• ChemBase编号: 648037
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)C(Oc1ccccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C(Oc1ccccc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)14-24-10-7-11-25-19(15-24)12-18(23-25)13-22-21(26)17(3)27-20-8-5-4-6-9-20/h4-6,8-9,12,16-17H,7,10-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: SMFJDHHABIOSFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2886715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35782367
• LogD (pH = 7.4): 1.3955746
• Log P: 2.5069964
• 摩尔折射率: 117.8732 cm^3
• 极化性: 41.4249 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.54
• LOG S: -4.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7