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

• ChemBase编号: 339850
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c12n(nc(c1)CNC(=O)CCC(=O)N(C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-23(2)20(27)10-9-19(26)21-14-16-13-18-15-24(11-6-12-25(18)22-16)17-7-4-3-5-8-17/h13,17H,3-12,14-15H2,1-2H3,(H,21,26)
• InChIKey: GNXJAGKYGXRYCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1452644
• LogD (pH = 7.4): -0.372029
• Log P: 0.4415683
• 摩尔折射率: 117.1961 cm^3
• 极化性: 40.8518 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6