1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 684850
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(c2cc(n(n2)C)C(=O)NCCNc2cnccc2)c(nn(c1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1cc(n(n1)C)C(=O)NCCNc1cccnc1)C)C
• InChI: InChI=1S/C18H23N7O/c1-12-17(13(2)24(3)22-12)15-10-16(25(4)23-15)18(26)21-9-8-20-14-6-5-7-19-11-14/h5-7,10-11,20H,8-9H2,1-4H3,(H,21,26)
• InChIKey: XJTXNAOJEDAWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[(pyridin-3-yl)amino]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-ylamino)ethyl]-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: 1,1',3',5'-tetramethyl-N-[2-(pyridin-3-ylamino)ethyl]-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.635744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.033368528
• LogD (pH = 7.4): 0.2387227
• Log P: 0.24411717
• 摩尔折射率: 124.3487 cm^3
• 极化性: 38.308388 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.23
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6