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

• ChemBase编号: 528306
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1(C(=O)N(CCc2cn(nc2)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)C1CN(C(=O)C1)Cc1ccncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-21(8-5-15-10-20-22(2)11-15)18(25)16-9-17(24)23(13-16)12-14-3-6-19-7-4-14/h3-4,6-7,10-11,16H,5,8-9,12-13H2,1-2H3
• InChIKey: GOKSZWWRYPVRBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49878246
• LogD (pH = 7.4): -0.39069757
• Log P: -0.38907668
• 摩尔折射率: 105.5828 cm^3
• 极化性: 35.86932 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -1.17
• LOG S: -0.7
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6