5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 662587
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nccc1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCn1cccn1
• InChI: InChI=1S/C16H19N5O2/c22-15-9-14(12-20(15)11-13-3-1-4-17-10-13)16(23)18-6-8-21-7-2-5-19-21/h1-5,7,10,14H,6,8-9,11-12H2,(H,18,23)
• InChIKey: HWLHFRZQQBXWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(pyrazol-1-yl)ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.08292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8965731
• LogD (pH = 7.4): -0.8251775
• Log P: -0.8241662
• 摩尔折射率: 95.4075 cm^3
• 极化性: 32.27864 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.81
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6