{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine

• ChemBase编号: 664663
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(nc(c(c1)CNCCCn1cncc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCCn1ccnc1
• InChI: InChI=1S/C23H23F2N5/c1-17-5-2-3-6-20(17)23-18(14-26-9-4-11-29-12-10-27-16-29)15-30(28-23)22-8-7-19(24)13-21(22)25/h2-3,5-8,10,12-13,15-16,26H,4,9,11,14H2,1H3
• InChIKey: CVICVDQVEFBXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[3-(1H-imidazol-1-yl)propyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[3-(imidazol-1-yl)propyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69680446
• LogD (pH = 7.4): 2.1756423
• Log P: 4.4162006
• 摩尔折射率: 114.7118 cm^3
• 极化性: 44.637856 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.35
• LOG S: -6.16
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8