3-{5-[2-(ethylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 389605
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CCSCC
• Canonical SMILES: CCSCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-24-13-12-20-8-5-11-22-17(15-20)14-16(19-22)6-7-18(23)21-9-3-4-10-21/h14H,2-13,15H2,1H3
• InChIKey: PCBIJTMOXFNWAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(ethylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(ethylsulfanyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-[2-(ethylthio)ethyl]-2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4073266
• LogD (pH = 7.4): 0.3664836
• Log P: 1.1987776
• 摩尔折射率: 112.8431 cm^3
• 极化性: 39.012962 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.74
• LOG S: -3.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7