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

• ChemBase编号: 819120
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13(23)17-6-14(12-26-17)9-21-4-3-5-22-16(10-21)7-15(20-22)8-19-18(24)11-25-2/h6-7,12H,3-5,8-11H2,1-2H3,(H,19,24)
• InChIKey: QXKYCXVCUKTHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-acetylthiophen-3-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-[(5-acetylthiophen-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-({5-[(5-acetyl-3-thienyl)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: 12.843476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48925397
• LogD (pH = 7.4): 0.17724237
• Log P: 0.19790596
• 摩尔折射率: 112.0317 cm^3
• 极化性: 38.369267 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -2.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7