N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 672054
• 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)NCCCc1cn(nc1)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCCc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O2/c1-22-11-14(10-21-22)5-4-8-20-18(25)15-9-17(24)23(12-15)13-16-6-2-3-7-19-16/h2-3,6-7,10-11,15H,4-5,8-9,12-13H2,1H3,(H,20,25)
• InChIKey: BOWLTUKLIQLQOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[3-(1-methylpyrazol-4-yl)propyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2647295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10450239
• LogD (pH = 7.4): -0.08694103
• Log P: -0.08671218
• 摩尔折射率: 104.7649 cm^3
• 极化性: 35.870552 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: -1.04
• LOG S: -0.81
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7