ethyl 4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 334640
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H25N3O3S/c1-3-26-20(25)18-16(11-21-22-18)13-23-10-4-5-15(12-23)19(24)14-6-8-17(27-2)9-7-14/h6-9,11,15H,3-5,10,12-13H2,1-2H3,(H,21,22)
• InChIKey: CFWKOCHZNIPDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-({3-[4-(methylthio)benzoyl]-1-piperidinyl}methyl)-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.225639
• LogD (pH = 7.4): 3.3084776
• Log P: 3.376436
• 摩尔折射率: 109.4939 cm^3
• 极化性: 41.633068 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -3.88
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5