N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 696496
• 分子式: C23H24ClN5O3
• 平均质量: 453.92136
• 单一同位素质量: 453.15676733
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl)C1CCCC1
• InChI: InChI=1S/C23H24ClN5O3/c1-2-9-25-22(31)16-12-29(15-5-3-4-6-15)13-17(21(16)30)23(32)26-11-20-27-18-8-7-14(24)10-19(18)28-20/h2,7-8,10,12-13,15H,1,3-6,9,11H2,(H,25,31)(H,26,32)(H,27,28)
• InChIKey: UCZKTJBZYYXCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-1-cyclopentyl-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-[(6-chloro-1H-benzimidazol-2-yl)methyl]-1-cyclopentyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.096351
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3258367
• LogD (pH = 7.4): 2.4369328
• Log P: 2.4386468
• 摩尔折射率: 121.7283 cm^3
• 极化性: 47.43233 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: 1.74
• LOG S: -7.32
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7