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

• ChemBase编号: 590519
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: c1(n(cnn1)CCCOC)C(NCc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: COCCCn1cnnc1C(NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H23FN6O/c1-13(18-24-22-12-25(18)8-3-9-26-2)20-10-15-11-21-23-17(15)14-4-6-16(19)7-5-14/h4-7,11-13,20H,3,8-10H2,1-2H3,(H,21,23)
• InChIKey: NWVPVTZDKMVTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl})amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[4-(3-methoxypropyl)-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): -0.07270562
• LogD (pH = 7.4): 1.3568025
• Log P: 1.5356987
• 摩尔折射率: 100.3841 cm^3
• 极化性: 38.28855 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -1.92
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 9