N-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 471601
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c(nn(c1)C)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H26N6O2/c1-13-14(9-21(2)19-13)10-22-5-4-6-23-16(11-22)7-15(20-23)8-18-17(24)12-25-3/h7,9H,4-6,8,10-12H2,1-3H3,(H,18,24)
• InChIKey: RUXVVXGVGAULME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(1,3-dimethylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.868205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.635148
• LogD (pH = 7.4): -1.0283052
• Log P: -0.71339273
• 摩尔折射率: 118.2339 cm^3
• 极化性: 36.273777 Å^3
• 极化表面积: 77.21 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: 5
• 质子供体: 1
• Log P: -1.67
• LOG S: -1.61
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6