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

• ChemBase编号: 444786
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C18H20N6O/c1-13-6-8-19-16(11-13)20-9-10-22-18(25)15-12-23-24(14(15)2)17-5-3-4-7-21-17/h3-8,11-12H,9-10H2,1-2H3,(H,19,20)(H,22,25)
• InChIKey: CJURMPYXQNHMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.612243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5175187
• LogD (pH = 7.4): 1.5804242
• Log P: 1.8744326
• 摩尔折射率: 99.1817 cm^3
• 极化性: 35.728683 Å^3
• 极化表面积: 84.73 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: 2.08
• LOG S: -3.42
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6