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

• ChemBase编号: 645833
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12n(nc(c1)CNC(=O)c1cc(sc1)CC)CCCN(C2)C(=O)C
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-3-16-7-13(11-24-16)17(23)18-9-14-8-15-10-20(12(2)22)5-4-6-21(15)19-14/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,23)
• InChIKey: YNWJFSSFAKPQBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.920577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1289372
• LogD (pH = 7.4): 1.1289654
• Log P: 1.1289657
• 摩尔折射率: 105.3008 cm^3
• 极化性: 35.24232 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4