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

• ChemBase编号: 388012
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1cc(n(n1)C)c1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O/c1-23-17(14-6-3-2-4-7-14)12-16(22-23)18(24)21-11-10-20-15-8-5-9-19-13-15/h2-9,12-13,20H,10-11H2,1H3,(H,21,24)
• InChIKey: RNSMANQFFWWVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2088654
• LogD (pH = 7.4): 1.479944
• Log P: 1.4853256
• 摩尔折射率: 105.7041 cm^3
• 极化性: 36.206097 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.79
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6