N-cyclopropyl-3-{5-[3-(thiophen-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 531947
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(=O)CCc1cscc1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1cscc1
• InChI: InChI=1S/C20H26N4O2S/c25-19(21-16-3-4-16)6-5-17-12-18-13-23(9-1-10-24(18)22-17)20(26)7-2-15-8-11-27-14-15/h8,11-12,14,16H,1-7,9-10,13H2,(H,21,25)
• InChIKey: QIOZYDNKESRCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.275665
• LogD (pH = 7.4): 1.2757136
• Log P: 1.2757143
• 摩尔折射率: 116.3928 cm^3
• 极化性: 40.302876 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.67
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7