{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amine

• ChemBase编号: 491925
• 分子式: C18H23FN6
• 平均质量: 342.4138232
• 单一同位素质量: 342.19682299
• SMILES: c1(ncnn1C)C(NCc1c(n[nH]c1)c1ccc(cc1)F)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN6/c1-12(2)8-16(18-21-11-23-25(18)3)20-9-14-10-22-24-17(14)13-4-6-15(19)7-5-13/h4-7,10-12,16,20H,8-9H2,1-3H3,(H,22,24)
• InChIKey: BPUOUBVKEVIWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butan-1-amine

理论计算性质

JChem

• Acid pKa: 14.503393
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5500628
• LogD (pH = 7.4): 3.1045218
• Log P: 3.3734107
• 摩尔折射率: 108.1586 cm^3
• 极化性: 37.581192 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.5
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7