2-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

• ChemBase编号: 654819
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CC1C=CS(=O)(=O)C1)C
• InChI: InChI=1S/C14H21N3O3S/c1-3-4-12-8-13(16-15-12)9-17(2)14(18)7-11-5-6-21(19,20)10-11/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H,15,16)
• InChIKey: YJACDLYUIJFKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(1,1-dioxido-2,3-dihydro-3-thienyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.252097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.096983224
• LogD (pH = 7.4): -0.09684376
• Log P: -0.09684192
• 摩尔折射率: 82.3346 cm^3
• 极化性: 31.769768 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.82
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 6