1-(2,4-dimethylphenyl)-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine

• ChemBase编号: 475970
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-6-20(17(2)13-16)24-9-11-25(12-10-24)21(27)19-14-18-15-23(3)7-4-8-26(18)22-19/h5-6,13-14H,4,7-12,15H2,1-3H3
• InChIKey: FGPLNEHKFHHBMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-4-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine
• IUPAC传统名: 1-(2,4-dimethylphenyl)-4-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperazine
• 别名: 2-{[4-(2,4-dimethylphenyl)piperazin-1-yl]carbonyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0559156
• LogD (pH = 7.4): 2.44824
• Log P: 2.5998638
• 摩尔折射率: 121.4088 cm^3
• 极化性: 40.800064 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.06
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2