1-ethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 722567
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCNc1nccc(c1)C)C(C)C
• InChI: InChI=1S/C17H25N5O/c1-5-22-15(11-14(21-22)12(2)3)17(23)20-9-8-19-16-10-13(4)6-7-18-16/h6-7,10-12H,5,8-9H2,1-4H3,(H,18,19)(H,20,23)
• InChIKey: FMTABEBIGFHZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.39867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9348934
• LogD (pH = 7.4): 1.9978206
• Log P: 2.291829
• 摩尔折射率: 104.8361 cm^3
• 极化性: 34.3086 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7