1-cyclopentyl-N3-ethyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 333478
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NC(c1nc2c([nH]1)ccc(c2)C)C)C1CCCC1
• InChI: InChI=1S/C24H29N5O3/c1-4-25-23(31)17-12-29(16-7-5-6-8-16)13-18(21(17)30)24(32)26-15(3)22-27-19-10-9-14(2)11-20(19)28-22/h9-13,15-16H,4-8H2,1-3H3,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: WOLSGVUQQHORSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-ethyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-ethyl-N5-[1-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-ethyl-N'-[1-(5-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.650037
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2980664
• LogD (pH = 7.4): 2.538095
• Log P: 2.5423458
• 摩尔折射率: 122.0445 cm^3
• 极化性: 47.554134 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.53
• LOG S: -7.61
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 5