{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine

• ChemBase编号: 356469
• 分子式: C19H18FN5O
• 平均质量: 351.3775232
• 单一同位素质量: 351.14953844
• SMILES: n1c([nH]c2c1ccc(c2)OC)CNCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN5O/c1-26-15-6-7-16-17(8-15)24-18(23-16)11-21-9-13-10-22-25-19(13)12-2-4-14(20)5-3-12/h2-8,10,21H,9,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CIAVDUWNVTVATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 11.425451
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9052692
• LogD (pH = 7.4): 2.5490458
• Log P: 2.9377828
• 摩尔折射率: 97.2873 cm^3
• 极化性: 39.370514 Å^3
• 极化表面积: 78.62 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: 3
• Log P: 2.48
• LOG S: -2.87
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 6