{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 563677
• 分子式: C21H22FN5
• 平均质量: 363.4312832
• 单一同位素质量: 363.18592395
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H22FN5/c1-13-4-5-15(8-14(13)2)21-16(10-23-26-21)11-27(3)12-20-24-18-7-6-17(22)9-19(18)25-20/h4-10H,11-12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: ONHLWRXAISDOIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.080157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.875582
• LogD (pH = 7.4): 4.3185797
• Log P: 4.505345
• 摩尔折射率: 106.2012 cm^3
• 极化性: 42.253563 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: 4.23
• LOG S: -4.17
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5