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

• ChemBase编号: 702195
• 分子式: C21H20FN5O2
• 平均质量: 393.4142032
• 单一同位素质量: 393.16010313
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H20FN5O2/c1-27(10-9-20-23-17-7-2-3-8-18(17)24-20)21(28)19-12-15(25-26-19)13-29-16-6-4-5-14(22)11-16/h2-8,11-12H,9-10,13H2,1H3,(H,23,24)(H,25,26)
• InChIKey: UXXKBRICEWARHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.07979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6850483
• LogD (pH = 7.4): 2.9069757
• Log P: 2.9116879
• 摩尔折射率: 106.9644 cm^3
• 极化性: 41.17996 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.85
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7