N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

• ChemBase编号: 659503
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-12(21)16-6-13(11-24-16)9-19-4-3-5-20-15(10-19)7-14(18-20)8-17-25(2,22)23/h6-7,11,17H,3-5,8-10H2,1-2H3
• InChIKey: YTLQVBZMNPYGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({5-[(5-acetylthiophen-3-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide
• 别名: N-({5-[(5-acetyl-3-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.193194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8190772
• LogD (pH = 7.4): -0.15415877
• Log P: -0.13293369
• 摩尔折射率: 109.1793 cm^3
• 极化性: 38.121235 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -1.59
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5