5-acetyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 607086
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1c(ccs1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nn2c(c1)CN(CCC2)C(=O)C)Cc1sccc1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-14(2)11-23(13-19-15(3)6-9-27-19)20(26)18-10-17-12-22(16(4)25)7-5-8-24(17)21-18/h6,9-10,14H,5,7-8,11-13H2,1-4H3
• InChIKey: XNYNKYXQWMDDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4567537
• LogD (pH = 7.4): 2.4567547
• Log P: 2.4567547
• 摩尔折射率: 119.3369 cm^3
• 极化性: 40.741318 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5