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

• ChemBase编号: 653816
• 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)c1sc(cc1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-17-7-8-18(27-17)19(25)21-12-15-11-16-13-23(9-4-10-24(16)22-15)20(26)14-5-3-6-14/h7-8,11,14H,2-6,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: YSJVJVFJGCOFIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4857414
• LogD (pH = 7.4): 2.4857695
• Log P: 2.48577
• 摩尔折射率: 117.0851 cm^3
• 极化性: 40.030544 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5