5-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 374862
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(C(=O)NCc2cn(nc2)CCC)C1)Cc1cnccc1
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O2/c1-2-6-23-12-15(10-21-23)9-20-18(25)16-7-17(24)22(13-16)11-14-4-3-5-19-8-14/h3-5,8,10,12,16H,2,6-7,9,11,13H2,1H3,(H,20,25)
• InChIKey: ZVMMACODSSHNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[(1-propylpyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.067268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094432995
• LogD (pH = 7.4): -0.023094192
• Log P: -0.022083592
• 摩尔折射率: 105.2037 cm^3
• 极化性: 35.86768 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7