N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 559200
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)NC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H23N5O2/c1-10-8-11(2)19-16(23)14(10)17(24)20-12(3)15-21-18-9-22(15)13-6-4-5-7-13/h8-9,12-13H,4-7H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: LSJRJVUUDSFDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.024669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33202595
• LogD (pH = 7.4): 0.33203986
• Log P: 0.3321325
• 摩尔折射率: 93.854 cm^3
• 极化性: 34.309372 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.12
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 4