4-methanesulfonyl-2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)morpholine

• ChemBase编号: 580816
• 分子式: C15H18N6O4S
• 平均质量: 378.40622
• 单一同位素质量: 378.11102409
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c3oc(c4n[nH]cc4)cc3)c2)OCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCOC(C1)Cn1nnc(c1)c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H18N6O4S/c1-26(22,23)21-6-7-24-11(9-21)8-20-10-13(18-19-20)15-3-2-14(25-15)12-4-5-16-17-12/h2-5,10-11H,6-9H2,1H3,(H,16,17)
• InChIKey: SOIPDJSVWKCHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}methyl)morpholine
• IUPAC传统名: 4-methanesulfonyl-2-({4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1,2,3-triazol-1-yl}methyl)morpholine
• 别名: 4-(methylsulfonyl)-2-({4-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-1,2,3-triazol-1-yl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 13.0734005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.047352947
• LogD (pH = 7.4): -0.04734359
• Log P: -0.047342543
• 摩尔折射率: 103.4386 cm^3
• 极化性: 38.230175 Å^3
• 极化表面积: 119.14 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 119.14 Å^2
• 可自由旋转的化学键: 4