N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 568534
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C)C)c1cc([nH]n1)c1ccccc1
• InChI: InChI=1S/C26H33N5O3/c1-16(2)13-27-25(33)20-14-31(17(3)4)15-21(24(20)32)26(34)30(6)18(5)22-12-23(29-28-22)19-10-8-7-9-11-19/h7-12,14-18H,13H2,1-6H3,(H,27,33)(H,28,29)
• InChIKey: BHNFORVBXHVQDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-isopropyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N'-isobutyl-1-isopropyl-N-methyl-4-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.47276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1521904
• LogD (pH = 7.4): 3.1521983
• Log P: 3.1522346
• 摩尔折射率: 133.5912 cm^3
• 极化性: 51.794033 Å^3
• 极化表面积: 98.4 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: 2.01
• LOG S: -7.3
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6