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

• ChemBase编号: 480511
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc[nH]c1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H19N5O2/c22-15-7-13(10-21(15)9-12-1-4-17-5-2-12)16(23)19-6-3-14-8-18-11-20-14/h1-2,4-5,8,11,13H,3,6-7,9-10H2,(H,18,20)(H,19,23)
• InChIKey: NKKXNHMLDLVDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.098251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0279632
• LogD (pH = 7.4): -1.1829059
• Log P: -1.1292593
• 摩尔折射率: 84.1597 cm^3
• 极化性: 32.28359 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -1.82
• LOG S: 0.06
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6