2-hydroxy-N-[(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide

• ChemBase编号: 708047
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(sc(cc1)CN1CC(CNC(=O)CO)CC1)c1n[nH]cc1
• Canonical SMILES: OCC(=O)NCC1CCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C15H20N4O2S/c20-10-15(21)16-7-11-4-6-19(8-11)9-12-1-2-14(22-12)13-3-5-17-18-13/h1-3,5,11,20H,4,6-10H2,(H,16,21)(H,17,18)
• InChIKey: JCFLKBSHMPOWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methyl]acetamide
• 别名: 2-hydroxy-N-[(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}pyrrolidin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.556354
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.714092
• LogD (pH = 7.4): -1.0757122
• Log P: 0.43185487
• 摩尔折射率: 86.3723 cm^3
• 极化性: 34.115368 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.12
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6