3-(cyclohexylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 393255
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CC)C2)CC1CCCCC1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C15H25N3O2S/c1-2-21(19,20)18-9-8-14-13(11-18)15(17-16-14)10-12-6-4-3-5-7-12/h12H,2-11H2,1H3,(H,16,17)
• InChIKey: KLZFZPKHEKPBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclohexylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(cyclohexylmethyl)-5-(ethanesulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(cyclohexylmethyl)-5-(ethylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.424453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6138731
• LogD (pH = 7.4): 1.6144121
• Log P: 1.614419
• 摩尔折射率: 84.699 cm^3
• 极化性: 33.019657 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.59
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3