N-[(4-fluorophenyl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 653383
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C19H18FN3O2/c1-23(12-14-7-9-15(20)10-8-14)19(24)18-11-16(21-22-18)13-25-17-5-3-2-4-6-17/h2-11H,12-13H2,1H3,(H,21,22)
• InChIKey: BYHGPWGVLCFAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.082681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3152382
• LogD (pH = 7.4): 3.3143718
• Log P: 3.3152506
• 摩尔折射率: 94.0275 cm^3
• 极化性: 35.031147 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.36
• LOG S: -5.22
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6