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

• ChemBase编号: 675915
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c12n(nc(c1)CN(CCC)C)CCCN(C2)C(C(=O)Nc1ccccc1)C
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CCC2)C(C(=O)Nc1ccccc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-4-11-24(3)15-19-14-20-16-25(12-8-13-26(20)23-19)17(2)21(27)22-18-9-6-5-7-10-18/h5-7,9-10,14,17H,4,8,11-13,15-16H2,1-3H3,(H,22,27)
• InChIKey: NINIAKPSTMUYKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(propyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-N-phenylpropanamide
• IUPAC传统名: 2-(2-{[methyl(propyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl)-N-phenylpropanamide
• 别名: 2-[2-{[methyl(propyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3698845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5127406
• LogD (pH = 7.4): 2.0044591
• Log P: 2.534187
• 摩尔折射率: 122.4269 cm^3
• 极化性: 42.26872 Å^3
• 极化表面积: 53.4 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: 2.63
• LOG S: -4.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7