3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide

• ChemBase编号: 645872
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H27N5O3S/c22-16(18-7-11-25(23,24)20-8-1-2-9-20)5-4-14-12-15-13-17-6-3-10-21(15)19-14/h12,17H,1-11,13H2,(H,18,22)
• InChIKey: WLVASZVDKIIVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• IUPAC传统名: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[2-(pyrrolidine-1-sulfonyl)ethyl]propanamide
• 别名: N-[2-(1-pyrrolidinylsulfonyl)ethyl]-3-(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: 15.296588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4564147
• LogD (pH = 7.4): -2.8349888
• Log P: -1.5605787
• 摩尔折射率: 106.7431 cm^3
• 极化性: 37.64521 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -2.27
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6