(1H-1,3-benzodiazol-2-ylmethyl)({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 746080
• 分子式: C19H18FN5
• 平均质量: 335.3781232
• 单一同位素质量: 335.15462382
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H18FN5/c1-25(12-18-22-16-4-2-3-5-17(16)23-18)11-14-10-21-24-19(14)13-6-8-15(20)9-7-13/h2-10H,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: KCHICYPSCNITMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.232549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6023239
• LogD (pH = 7.4): 2.8931682
• Log P: 3.0126526
• 摩尔折射率: 96.3683 cm^3
• 极化性: 38.713844 Å^3
• 极化表面积: 60.6 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.42
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5