1-cyclopentyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 317044
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c(n2cncc2)nccc1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H23N5O2/c25-17-10-15(12-24(17)16-5-1-2-6-16)19(26)22-11-14-4-3-7-21-18(14)23-9-8-20-13-23/h3-4,7-9,13,15-16H,1-2,5-6,10-12H2,(H,22,26)
• InChIKey: LGSPIOVWNDGPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2501545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2075561
• LogD (pH = 7.4): 0.63470644
• Log P: 0.6585768
• 摩尔折射率: 107.0902 cm^3
• 极化性: 37.079662 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.19
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5