5-(2-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 476787
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(Cc1n[nH]cc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C16H16FN5O2/c1-22(9-11-6-7-18-19-11)16(23)14-8-12(20-21-14)10-24-15-5-3-2-4-13(15)17/h2-8H,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: NYKNMVFCJNSKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-(1H-pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7008358
• LogD (pH = 7.4): 1.7000233
• Log P: 1.7009065
• 摩尔折射率: 87.1927 cm^3
• 极化性: 31.916365 Å^3
• 极化表面积: 86.9 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: -0.22
• LOG S: -2.72
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6