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

• ChemBase编号: 442872
• 分子式: C24H35N5O3
• 平均质量: 441.5664
• 单一同位素质量: 441.27399001
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(n(nc1C)C)C)C(=O)NC1CCCCCC1
• Canonical SMILES: CC(n1cc(C(=O)NCc2c(C)nn(c2C)C)c(=O)c(c1)C(=O)NC1CCCCCC1)C
• InChI: InChI=1S/C24H35N5O3/c1-15(2)29-13-20(23(31)25-12-19-16(3)27-28(5)17(19)4)22(30)21(14-29)24(32)26-18-10-8-6-7-9-11-18/h13-15,18H,6-12H2,1-5H3,(H,25,31)(H,26,32)
• InChIKey: DRYZBHBNCDSJCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-4-oxo-1-(propan-2-yl)-N5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-isopropyl-4-oxo-N5-[(trimethylpyrazol-4-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-isopropyl-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: 14.652915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1631608
• LogD (pH = 7.4): 2.1652133
• Log P: 2.1652396
• 摩尔折射率: 136.5373 cm^3
• 极化性: 47.270164 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -7.36
• 极化表面积: 98.02 Å^2
• 可自由旋转的化学键: 5