5-(2-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 447641
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O2/c1-23-9-7-14(8-10-23)12-24(2)19(25)17-11-15(21-22-17)13-26-18-6-4-3-5-16(18)20/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: XMCCRVVEKAKMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.118983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0984896
• LogD (pH = 7.4): 0.5153455
• Log P: 1.7903754
• 摩尔折射率: 99.684 cm^3
• 极化性: 37.302902 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6