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

• ChemBase编号: 790923
• 分子式: C17H21FN6O
• 平均质量: 344.3866432
• 单一同位素质量: 344.17608754
• SMILES: c1(n(cnn1)CCOC)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: COCCn1cnnc1C(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C17H21FN6O/c1-12(17-23-21-11-24(17)7-8-25-2)19-9-14-10-20-22-16(14)13-3-5-15(18)6-4-13/h3-6,10-12,19H,7-9H2,1-2H3,(H,20,22)
• InChIKey: GRBNHQRSEKBSHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503395
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13088045
• LogD (pH = 7.4): 1.2974735
• Log P: 1.475739
• 摩尔折射率: 95.5187 cm^3
• 极化性: 36.449707 Å^3
• 极化表面积: 80.65 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: 2
• Log P: -0.52
• LOG S: -1.57
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8