1,3,5-trimethyl-4-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)-1H-pyrazole

• ChemBase编号: 817421
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1Cc2c([nH]nc2CCSC)CC1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C15H23N5O2S2/c1-10-15(11(2)19(3)18-10)24(21,22)20-7-5-13-12(9-20)14(17-16-13)6-8-23-4/h5-9H2,1-4H3,(H,16,17)
• InChIKey: BRMFYNMFSHNQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-4-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)-1H-pyrazole
• IUPAC传统名: 1,3,5-trimethyl-4-{3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}pyrazole
• 别名: 3-[2-(methylthio)ethyl]-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.386385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73416734
• LogD (pH = 7.4): 0.73477125
• Log P: 0.734779
• 摩尔折射率: 109.9241 cm^3
• 极化性: 37.46038 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.5
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4