N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 383864
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(c2cc(n(n2)C)C(=O)NCc2cc(c(cc2)OC)F)c(nn(c1C)C)C
• Canonical SMILES: COc1ccc(cc1F)CNC(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22FN5O2/c1-11-18(12(2)24(3)22-11)15-9-16(25(4)23-15)19(26)21-10-13-6-7-17(27-5)14(20)8-13/h6-9H,10H2,1-5H3,(H,21,26)
• InChIKey: OENIUZRNKJHQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-(3-fluoro-4-methoxybenzyl)-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.61806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8957679
• LogD (pH = 7.4): 1.8967814
• Log P: 1.8967944
• 摩尔折射率: 123.515 cm^3
• 极化性: 38.41399 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5