4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 490871
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)O)c1ccc(C(=O)NCCn2nccc2)cc1
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H20N4O4S/c21-14-6-10-20(12-14)25(23,24)15-4-2-13(3-5-15)16(22)17-8-11-19-9-1-7-18-19/h1-5,7,9,14,21H,6,8,10-12H2,(H,17,22)
• InChIKey: GBRUCCABARBDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-hydroxypyrrolidin-1-ylsulfonyl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 4-[(3-hydroxy-1-pyrrolidinyl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.904715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4115069
• LogD (pH = 7.4): -0.41137594
• Log P: -0.41137415
• 摩尔折射率: 103.8357 cm^3
• 极化性: 35.86715 Å^3
• 极化表面积: 104.53 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: -0.3
• LOG S: -2.91
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5