3-[(1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 541129
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)c1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C19H20N4O4S/c20-19(24)15-3-1-2-13(11-15)10-14-7-9-23(12-14)28(25,26)18-5-4-17(27-18)16-6-8-21-22-16/h1-6,8,11,14H,7,9-10,12H2,(H2,20,24)(H,21,22)
• InChIKey: CEWXUXMLASGTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-({1-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-[(1-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}pyrrolidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.109431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2473136
• LogD (pH = 7.4): 1.2465333
• Log P: 1.2473601
• 摩尔折射率: 104.1416 cm^3
• 极化性: 41.171455 Å^3
• 极化表面积: 122.29 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: 2
• Log P: 1.33
• LOG S: -3.25
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 5