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

• ChemBase编号: 771609
• 分子式: C16H19FN6
• 平均质量: 314.3606632
• 单一同位素质量: 314.16552286
• SMILES: n1(c(nnc1)CNCc1c(n[nH]c1)c1ccc(cc1)F)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN6/c1-2-7-23-11-20-21-15(23)10-18-8-13-9-19-22-16(13)12-3-5-14(17)6-4-12/h3-6,9,11,18H,2,7-8,10H2,1H3,(H,19,22)
• InChIKey: YAUTTXPFMRPPTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29840818
• LogD (pH = 7.4): 1.67893
• Log P: 1.8332806
• 摩尔折射率: 89.2539 cm^3
• 极化性: 33.907974 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: 0.44
• LOG S: -0.86
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7