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

• ChemBase编号: 479301
• 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)c1cc(sc1)CC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CCc1scc(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C20H26N4O2S/c1-2-18-9-15(13-27-18)19(25)21-11-16-10-17-12-23(7-4-8-24(17)22-16)20(26)14-5-3-6-14/h9-10,13-14H,2-8,11-12H2,1H3,(H,21,25)
• InChIKey: BUFDGBCPWSPLRO-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-3-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethylthiophene-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-ethylthiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.920577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.353302
• LogD (pH = 7.4): 2.3533301
• Log P: 2.3533306
• 摩尔折射率: 117.301 cm^3
• 极化性: 40.025112 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: 2.07
• LOG S: -3.79
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5