3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 521881
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)C2CN(C(=O)CCc3n[nH]c(c3C)C)CCC2)c(ccs1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1sccc1C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C19H25N3O2S/c1-12-8-10-25-19(12)18(24)15-5-4-9-22(11-15)17(23)7-6-16-13(2)14(3)20-21-16/h8,10,15H,4-7,9,11H2,1-3H3,(H,20,21)
• InChIKey: BWZHETHCWSBJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperidin-3-yl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.287775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9963758
• LogD (pH = 7.4): 2.9966118
• Log P: 2.996615
• 摩尔折射率: 101.0128 cm^3
• 极化性: 37.807384 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5