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

• ChemBase编号: 742843
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)COC)CCCN(C2)C(=O)C
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12(22)20-6-3-7-21-14(10-20)8-13(19-21)9-18-17(23)16-5-4-15(25-16)11-24-2/h4-5,8H,3,6-7,9-11H2,1-2H3,(H,18,23)
• InChIKey: SWMWJFXCNSEATC-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-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.712163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17916341
• LogD (pH = 7.4): 0.17919125
• Log P: 0.1791918
• 摩尔折射率: 106.8558 cm^3
• 极化性: 36.053593 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5