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

• ChemBase编号: 725851
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(c(sc1)C)CC)C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CCc1c(C)scc1C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-4-16-12(2)25-11-17(16)18(24)19-9-14-8-15-10-21(13(3)23)6-5-7-22(15)20-14/h8,11H,4-7,9-10H2,1-3H3,(H,19,24)
• InChIKey: NIDBFKMVOPAESB-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)-4-ethyl-5-methylthiophene-3-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethyl-5-methylthiophene-3-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-ethyl-5-methylthiophene-3-carboxamide

理论计算性质

JChem

• Log P: 1.642387
• 摩尔折射率: 110.419 cm^3
• 极化性: 36.993828 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
• Acid pKa: 15.139138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6423587
• LogD (pH = 7.4): 1.6423867

Provided by Chembridge

• Log P: 1.6
• LOG S: -3.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1