3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 672416
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C17H18FN5O2/c1-23(9-13-7-14(10-25-2)21-20-13)17(24)15-8-19-22-16(15)11-4-3-5-12(18)6-11/h3-8H,9-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: PCBXWCPQFXUJNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.516514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.657042
• LogD (pH = 7.4): 1.6567768
• Log P: 1.6571068
• 摩尔折射率: 92.8202 cm^3
• 极化性: 35.058693 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: 1.67
• LOG S: -3.13
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 6