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

• ChemBase编号: 708333
• 分子式: C18H33N5O2
• 平均质量: 351.48692
• 单一同位素质量: 351.26342532
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC(CN(C)C)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC(CN(C)C)(C)C
• InChI: InChI=1S/C18H33N5O2/c1-18(2,13-21(3)4)14-22-7-6-8-23-16(11-22)9-15(20-23)10-19-17(24)12-25-5/h9H,6-8,10-14H2,1-5H3,(H,19,24)
• InChIKey: UJIUHTDLFULDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-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: 13.388243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5770507
• LogD (pH = 7.4): -2.3416078
• Log P: 0.05318335
• 摩尔折射率: 111.7702 cm^3
• 极化性: 38.901127 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.71
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8