3-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 692832
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1c(nc(cc1C)C)OC
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H19FN4O2/c1-11-8-12(2)22-19(26-3)15(11)10-21-18(25)17-9-16(23-24-17)13-4-6-14(20)7-5-13/h4-9H,10H2,1-3H3,(H,21,25)(H,23,24)
• InChIKey: MEKVBJQMDHGFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.428112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.009305
• LogD (pH = 7.4): 3.0316064
• Log P: 3.0359035
• 摩尔折射率: 97.4437 cm^3
• 极化性: 37.165436 Å^3
• 极化表面积: 79.9 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: 2.38
• LOG S: -3.82
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5