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

• ChemBase编号: 682225
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H32N4O3/c1-19(2)10-15(5-8-26-19)12-22-6-4-7-23-17(13-22)9-16(21-23)11-20-18(24)14-25-3/h9,15H,4-8,10-14H2,1-3H3,(H,20,24)
• InChIKey: UUWPDBYEDVQJJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,2-dimethyloxan-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-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(2,2-dimethyltetrahydro-2H-pyran-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: 13.230649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4828749
• LogD (pH = 7.4): -0.7091102
• Log P: 0.12184249
• 摩尔折射率: 112.4769 cm^3
• 极化性: 39.19424 Å^3
• 极化表面积: 68.62 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: -0.02
• LOG S: -3.15
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6