N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase编号: 428747
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cc2cc(C)ccc2nc1C)C
• InChI: InChI=1S/C19H22N4O/c1-5-13(3)23-18(8-9-20-23)22-19(24)16-11-15-10-12(2)6-7-17(15)21-14(16)4/h6-11,13H,5H2,1-4H3,(H,22,24)
• InChIKey: MFASDISFLCMKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(sec-butyl)pyrazol-3-yl]quinoline-3-carboxamide
• 别名: N-(1-sec-butyl-1H-pyrazol-5-yl)-2,6-dimethylquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.667399
• LogD (pH = 7.4): 3.6804636
• Log P: 3.6806333
• 摩尔折射率: 106.9936 cm^3
• 极化性: 37.19227 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.59
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4