methyl 3-{[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 779621
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(c2c(cn[nH]2)C)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)c1[nH]ncc1C
• InChI: InChI=1S/C15H19N3O4S2/c1-10-8-16-17-13(10)11-4-3-6-18(9-11)24(20,21)12-5-7-23-14(12)15(19)22-2/h5,7-8,11H,3-4,6,9H2,1-2H3,(H,16,17)
• InChIKey: PKRCDILVYRAZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[3-(4-methyl-2H-pyrazol-3-yl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[3-(4-methyl-1H-pyrazol-5-yl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• Acid pKa: 15.374174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9152405
• LogD (pH = 7.4): 1.9153839
• Log P: 1.9153857
• 摩尔折射率: 92.2944 cm^3
• 极化性: 35.498302 Å^3
• 极化表面积: 92.36 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.42
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 3