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

• ChemBase编号: 640080
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C1(C(=O)N(Cc2n(ccn2)C)CCC)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: CCCN(C(=O)C1CC(=O)N(C1)Cc1cccnc1)Cc1nccn1C
• InChI: InChI=1S/C19H25N5O2/c1-3-8-23(14-17-21-7-9-22(17)2)19(26)16-10-18(25)24(13-16)12-15-5-4-6-20-11-15/h4-7,9,11,16H,3,8,10,12-14H2,1-2H3
• InChIKey: WGGBRYMFTDCFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxo-N-propyl-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-5-oxo-N-propyl-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxo-N-propyl-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): -0.66889
• LogD (pH = 7.4): -0.06657544
• Log P: -0.04789509
• 摩尔折射率: 98.3755 cm^3
• 极化性: 37.712055 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: -0.46
• LOG S: -1.41
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7