1-[3-(methylsulfanyl)propyl]-2-(5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine

• ChemBase编号: 778478
• 分子式: C19H26N4OS2
• 平均质量: 390.56594
• 单一同位素质量: 390.15480347
• SMILES: N1(C(=O)c2sc(cc2)C2N(CCCSC)CCC2)Cc2c([nH]nc2)CC1
• Canonical SMILES: CSCCCN1CCCC1c1ccc(s1)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C19H26N4OS2/c1-25-11-3-9-22-8-2-4-16(22)17-5-6-18(26-17)19(24)23-10-7-15-14(13-23)12-20-21-15/h5-6,12,16H,2-4,7-11,13H2,1H3,(H,20,21)
• InChIKey: PPYIKTPSPCOSAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propyl]-2-(5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• IUPAC传统名: 1-[3-(methylsulfanyl)propyl]-2-(5-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• 别名: 5-[(5-{1-[3-(methylthio)propyl]-2-pyrrolidinyl}-2-thienyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.975762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49697936
• LogD (pH = 7.4): 1.2228135
• Log P: 2.491602
• 摩尔折射率: 110.7925 cm^3
• 极化性: 41.620487 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6