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

• ChemBase编号: 573206
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC(c1nc2c([nH]1)cccc2)C)C1CCCC1
• InChI: InChI=1S/C24H27N5O3/c1-3-12-25-23(31)17-13-29(16-8-4-5-9-16)14-18(21(17)30)24(32)26-15(2)22-27-19-10-6-7-11-20(19)28-22/h3,6-7,10-11,13-16H,1,4-5,8-9,12H2,2H3,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: DWTIGCPVOIYZHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.389225
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2938132
• LogD (pH = 7.4): 2.4017441
• Log P: 2.4033663
• 摩尔折射率: 121.4174 cm^3
• 极化性: 47.3915 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.27
• LOG S: -7.28
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7