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

• ChemBase编号: 751440
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: C1(C(=O)N(Cc2nc(c[nH]2)C)C)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C17H21N5O2/c1-12-8-19-15(20-12)11-21(2)17(24)14-7-16(23)22(10-14)9-13-3-5-18-6-4-13/h3-6,8,14H,7,9-11H2,1-2H3,(H,19,20)
• InChIKey: JIWNHXICSLZEBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.043877 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.999558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7576181
• LogD (pH = 7.4): -1.0403666
• Log P: -1.0195314
• 摩尔折射率: 88.7977 cm^3

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -0.49