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

• ChemBase编号: 499220
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12n(nc(c1)CNC(=O)c1sc(cc1)C(=O)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)11-22-7-4-8-23-16(12-22)9-15(21-23)10-20-19(25)18-6-5-17(26-18)14(3)24/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H,20,25)
• InChIKey: DEWWGYIZOIJPQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9863465
• LogD (pH = 7.4): 0.76705223
• Log P: 1.8784714
• 摩尔折射率: 115.1645 cm^3
• 极化性: 39.29242 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6