[(4-fluorophenyl)methyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 830090
• 分子式: C23H21FN4
• 平均质量: 372.4380432
• 单一同位素质量: 372.17502491
• SMILES: n1(nccc1)c1cc(CN(Cc2ccc(F)cc2)Cc2ccncc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1cccc(c1)n1cccn1)Cc1ccncc1
• InChI: InChI=1S/C23H21FN4/c24-22-7-5-19(6-8-22)16-27(17-20-9-12-25-13-10-20)18-21-3-1-4-23(15-21)28-14-2-11-26-28/h1-15H,16-18H2
• InChIKey: UKVRCPBYXOMRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[3-(1H-pyrazol-1-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[3-(pyrazol-1-yl)phenyl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (4-fluorobenzyl)[3-(1H-pyrazol-1-yl)benzyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8658202
• LogD (pH = 7.4): 3.6349525
• Log P: 4.374437
• 摩尔折射率: 110.2471 cm^3
• 极化性: 42.40556 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.12
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7