3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

• ChemBase编号: 380173
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H20FN5O2/c1-23(9-12-8-13(10-25-2)22-21-12)17(24)6-5-16-19-14-4-3-11(18)7-15(14)20-16/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: NJODMSPCYZCCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide
• 别名: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.532963
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65923136
• LogD (pH = 7.4): 0.89235324
• Log P: 0.8964498
• 摩尔折射率: 91.3569 cm^3
• 极化性: 35.507572 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: 0.66
• LOG S: -2.28
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 7