N-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 669361
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1(C2CN(C(=O)C(NC(=O)c3sccc3)(C)C)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)C(NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-8-12(2)21(19-11)13-9-20(10-13)16(23)17(3,4)18-15(22)14-6-5-7-24-14/h5-8,13H,9-10H2,1-4H3,(H,18,22)
• InChIKey: VULIHDWKYQDSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-methyl-1-oxopropan-2-yl}thiophene-2-carboxamide
• 别名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.32464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5264257
• LogD (pH = 7.4): 1.529087
• Log P: 1.529121
• 摩尔折射率: 104.2652 cm^3
• 极化性: 35.178154 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4