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

• ChemBase编号: 669487
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1ncc(c1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-14-9-21-23(11-14)7-3-6-20-18(25)16-8-17(24)22(13-16)12-15-4-2-5-19-10-15/h2,4-5,9-11,16H,3,6-8,12-13H2,1H3,(H,20,25)
• InChIKey: RXKBLNZSVWAKJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.289004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32318345
• LogD (pH = 7.4): -0.25179628
• Log P: -0.25078505
• 摩尔折射率: 105.3141 cm^3
• 极化性: 35.874054 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: -0.68
• LOG S: -1.12
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7