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

• ChemBase编号: 676482
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N(CCCc2cn(nc2)C)C)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)C1CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C19H25N5O2/c1-22(8-4-6-16-11-21-23(2)12-16)19(26)17-9-18(25)24(14-17)13-15-5-3-7-20-10-15/h3,5,7,10-12,17H,4,6,8-9,13-14H2,1-2H3
• InChIKey: FDWWWLKESNTUHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.016886365
• LogD (pH = 7.4): 0.054481037
• Log P: 0.055491995
• 摩尔折射率: 110.1838 cm^3
• 极化性: 37.70652 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -0.74
• LOG S: -1.17
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7