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

• ChemBase编号: 858677
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(c1)CNC(=O)c1sc3c(c1)CCCC3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H24N4O2S/c1-13(24)22-7-4-8-23-16(12-22)10-15(21-23)11-20-19(25)18-9-14-5-2-3-6-17(14)26-18/h9-10H,2-8,11-12H2,1H3,(H,20,25)
• InChIKey: AYOVNVHJILWYMT-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)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7556409
• LogD (pH = 7.4): 1.7556689
• Log P: 1.7556692
• 摩尔折射率: 112.9249 cm^3
• 极化性: 38.115467 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3