1,3-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 538253
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(n(nc(c1)C)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCCNc1cccnc1)C
• InChI: InChI=1S/C13H17N5O/c1-10-8-12(18(2)17-10)13(19)16-7-6-15-11-4-3-5-14-9-11/h3-5,8-9,15H,6-7H2,1-2H3,(H,16,19)
• InChIKey: KIFKRPXZDOUCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(pyridin-3-ylamino)ethyl]pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-[2-(3-pyridinylamino)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6929641
• LogD (pH = 7.4): -0.42176303
• Log P: -0.4163799
• 摩尔折射率: 85.5314 cm^3
• 极化性: 27.03619 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -3.75
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5