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

• ChemBase编号: 640184
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)c1n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H18FN5O2/c1-26-18-8-3-2-7-16(18)23-19(26)11-22-20(27)17-10-14(24-25-17)12-28-15-6-4-5-13(21)9-15/h2-10H,11-12H2,1H3,(H,22,27)(H,24,25)
• InChIKey: HOCURIPKRPSUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5802324
• LogD (pH = 7.4): 2.6651006
• Log P: 2.6746752
• 摩尔折射率: 102.265 cm^3
• 极化性: 39.262325 Å^3
• 极化表面积: 84.83 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: 2.01
• LOG S: -3.68
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6