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

• ChemBase编号: 374972
• 分子式: C29H29N5O3
• 平均质量: 495.57226
• 单一同位素质量: 495.22703981
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C29H29N5O3/c1-19(25-15-26(32-31-25)21-11-7-4-8-12-21)33(2)29(37)24-18-34(16-20-9-5-3-6-10-20)17-23(27(24)35)28(36)30-22-13-14-22/h3-12,15,17-19,22H,13-14,16H2,1-2H3,(H,30,36)(H,31,32)
• InChIKey: PTAVHJLKMZMXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N5-cyclopropyl-N3-methyl-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N5-cyclopropyl-N3-methyl-4-oxo-N3-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N'-cyclopropyl-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: 11.472699
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.324542
• LogD (pH = 7.4): 3.3245497
• Log P: 3.3245862
• 摩尔折射率: 142.5034 cm^3
• 极化性: 55.135918 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: 1.64
• LOG S: -7.83
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 8