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

• ChemBase编号: 734468
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H26N4O2S/c1-14(25)19-8-15(13-27-19)11-23-6-3-7-24-18(12-23)9-17(22-24)10-21-20(26)16-4-2-5-16/h8-9,13,16H,2-7,10-12H2,1H3,(H,21,26)
• InChIKey: VJBVVXWUYLRKJV-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)cyclobutanecarboxamide
• 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)cyclobutanecarboxamide
• 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)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.808783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90923107
• LogD (pH = 7.4): 1.57573
• Log P: 1.5963924
• 摩尔折射率: 117.5785 cm^3
• 极化性: 40.599834 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: 0.03
• LOG S: -3.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6