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

• ChemBase编号: 350030
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C26H37N5O3/c1-5-27-25(33)22-14-30(13-19-9-7-6-8-10-19)15-23(24(22)32)26(34)31(20-11-12-20)16-21-17(2)28-29(4)18(21)3/h14-15,19-20H,5-13,16H2,1-4H3,(H,27,33)
• InChIKey: ANBGJDBZEIIBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-cyclopropyl-N5-ethyl-4-oxo-N3-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N3-cyclopropyl-N5-ethyl-4-oxo-N3-[(trimethylpyrazol-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N-cyclopropyl-N'-ethyl-4-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.053705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3062775
• LogD (pH = 7.4): 2.308323
• Log P: 2.3083491
• 摩尔折射率: 144.3562 cm^3
• 极化性: 50.222668 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.0
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 7