N-(2-hydroxyethyl)-3-[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 630249
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1cscc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cscc1
• InChI: InChI=1S/C17H24N4O2S/c22-8-5-18-17(23)3-2-15-10-16-12-20(6-1-7-21(16)19-15)11-14-4-9-24-13-14/h4,9-10,13,22H,1-3,5-8,11-12H2,(H,18,23)
• InChIKey: BJPBCJVQAFKQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-[5-(thiophen-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-[5-(thiophen-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-(2-hydroxyethyl)-3-[5-(3-thienylmethyl)-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: 15.188306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6089318
• LogD (pH = 7.4): 0.009462703
• Log P: 0.338718
• 摩尔折射率: 106.4924 cm^3
• 极化性: 36.360477 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.62
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7