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

• ChemBase编号: 336594
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCNc1ncccc1C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C18H18FN5O/c1-12-4-3-7-20-17(12)21-8-9-22-18(25)15-11-23-24-16(15)13-5-2-6-14(19)10-13/h2-7,10-11H,8-9H2,1H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: JVSQMXUYNGXJKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.689529
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4393549
• LogD (pH = 7.4): 2.5202208
• Log P: 2.6922293
• 摩尔折射率: 96.1817 cm^3
• 极化性: 35.863472 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.32
• LOG S: -3.66
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6