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

• ChemBase编号: 459115
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12n(nc(c1)CNC(=O)CCc1ccc(cc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C22H32N4O/c1-17(2)15-25-11-4-12-26-21(16-25)13-20(24-26)14-23-22(27)10-9-19-7-5-18(3)6-8-19/h5-8,13,17H,4,9-12,14-16H2,1-3H3,(H,23,27)
• InChIKey: KCMBZXIAMKDDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.704392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3488376
• LogD (pH = 7.4): 2.1022365
• Log P: 3.2136586
• 摩尔折射率: 121.7813 cm^3
• 极化性: 42.520065 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: 2.65
• LOG S: -4.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7