ethyl 4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 783715
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H23N3O3S/c1-3-24-18(23)15-14(9-19-20-15)11-21-7-4-5-13(10-21)16(22)17-12(2)6-8-25-17/h6,8-9,13H,3-5,7,10-11H2,1-2H3,(H,19,20)
• InChIKey: KONXYJMNOMURIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.268592
• LogD (pH = 7.4): 3.1363323
• Log P: 3.1745217
• 摩尔折射率: 98.6661 cm^3
• 极化性: 37.20715 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.21
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5