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

• ChemBase编号: 376245
• 分子式: C22H23F3N4O3
• 平均质量: 448.4382296
• 单一同位素质量: 448.17222528
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1cccnc1)C1CCCC1
• InChI: InChI=1S/C22H23F3N4O3/c1-2-9-27-20(31)16-12-29(15-7-3-4-8-15)13-17(18(16)30)21(32)28-19(22(23,24)25)14-6-5-10-26-11-14/h2,5-6,10-13,15,19H,1,3-4,7-9H2,(H,27,31)(H,28,32)
• InChIKey: FRXRHMOYOVIXIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.390668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.211259
• LogD (pH = 7.4): 2.2676117
• Log P: 2.2723684
• 摩尔折射率: 111.6494 cm^3
• 极化性: 41.494884 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -6.26
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7