[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine

• ChemBase编号: 632504
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1oc(c2n[nH]cc2)cc1)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)ccc(c2)F)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C17H16FN5O/c1-23(9-12-3-5-16(24-12)14-6-7-19-22-14)10-17-20-13-4-2-11(18)8-15(13)21-17/h2-8H,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: BUWDRMZXPRLSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.077035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1082053
• LogD (pH = 7.4): 2.3533418
• Log P: 2.4587498
• 摩尔折射率: 88.3872 cm^3
• 极化性: 35.568737 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.1
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5