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

• ChemBase编号: 394038
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(CCc1cc2n(n1)CCCNC2)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H32N4OS/c24-19(21-11-5-13-25-18-6-2-1-3-7-18)9-8-16-14-17-15-20-10-4-12-23(17)22-16/h14,18,20H,1-13,15H2,(H,21,24)
• InChIKey: ZXRWDROCGJJPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-[3-(cyclohexylthio)propyl]-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: 15.876523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1550282
• LogD (pH = 7.4): 0.46639782
• Log P: 1.7408079
• 摩尔折射率: 116.1369 cm^3
• 极化性: 40.85505 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 8