3-[ethyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 506206
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: S1(=O)(=O)CC(N(Cc2oc(c3n[nH]cc3)cc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C14H19N3O3S/c1-2-17(11-6-8-21(18,19)10-11)9-12-3-4-14(20-12)13-5-7-15-16-13/h3-5,7,11H,2,6,8-10H2,1H3,(H,15,16)
• InChIKey: GURLSBOJGBRTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[5-(1H-pyrazol-3-yl)furan-2-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 13.207272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8944449
• LogD (pH = 7.4): 0.28285018
• Log P: 0.3690416
• 摩尔折射率: 80.6203 cm^3
• 极化性: 32.82879 Å^3
• 极化表面积: 79.2 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.26
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5