4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 783021
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: S1(=O)(=O)CCN(C(=O)c2oc(cc2)Cn2nccc2)CC1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H15N3O4S/c17-13(15-6-8-21(18,19)9-7-15)12-3-2-11(20-12)10-16-5-1-4-14-16/h1-5H,6-10H2
• InChIKey: MYMQVMUOVUTAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9359421
• LogD (pH = 7.4): -0.9358255
• Log P: -0.93582404
• 摩尔折射率: 86.316 cm^3
• 极化性: 29.153229 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.41
• LOG S: -1.56
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 3