N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 486951
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2ccccc2)CCC1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCNC(=O)c1ccc([nH]c1=O)CN1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C26H33N5O2/c1-19-17-20(2)31(29-19)16-13-27-25(32)24-11-10-23(28-26(24)33)18-30-14-6-9-22(12-15-30)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22H,6,9,12-16,18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: GTUTVWWALWGKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenylazepan-1-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-oxo-6-[(4-phenyl-1-azepanyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.193467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7749024
• LogD (pH = 7.4): 0.9638074
• Log P: 1.9891435
• 摩尔折射率: 144.0483 cm^3
• 极化性: 49.804462 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.65
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7