N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 749650
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C19H17F2N3O3/c1-26-12-5-3-4-11(8-12)15-9-16(24-23-15)19(25)22-10-13-14(20)6-7-17(27-2)18(13)21/h3-9H,10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: VDSYCGUPVPNHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(3-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.356092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9992812
• LogD (pH = 7.4): 2.9946961
• Log P: 2.9993575
• 摩尔折射率: 96.334 cm^3
• 极化性: 36.76077 Å^3
• 极化表面积: 76.24 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: 2.27
• LOG S: -3.86
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6