N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 339543
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H17ClN4O2/c1-9-6-10(2)18-14(21)12(9)13(20)16-4-3-5-19-8-11(15)7-17-19/h6-8H,3-5H2,1-2H3,(H,16,20)(H,18,21)
• InChIKey: YVZGJXLPAZYPBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034719
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35984156
• LogD (pH = 7.4): 0.35976836
• Log P: 0.35985777
• 摩尔折射率: 93.6022 cm^3
• 极化性: 30.558605 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.17
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5