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

• ChemBase编号: 494923
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(F)cc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C21H29FN4O/c1-16(2)14-25-10-3-11-26-20(15-25)12-19(24-26)13-23-21(27)9-6-17-4-7-18(22)8-5-17/h4-5,7-8,12,16H,3,6,9-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: HRHCQERHYLOFRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.021881832
• LogD (pH = 7.4): 1.7315171
• Log P: 2.8429391
• 摩尔折射率: 116.9565 cm^3
• 极化性: 40.401726 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7