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

• ChemBase编号: 688011
• 分子式: C18H21FN4S
• 平均质量: 344.4495432
• 单一同位素质量: 344.14709591
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1nc(cs1)C(C)C)C
• Canonical SMILES: CN(Cc1cn[nH]c1c1ccc(cc1)F)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C18H21FN4S/c1-12(2)16-11-24-17(21-16)10-23(3)9-14-8-20-22-18(14)13-4-6-15(19)7-5-13/h4-8,11-12H,9-10H2,1-3H3,(H,20,22)
• InChIKey: GTOMAVDIEWFSGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: {[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}[(4-isopropyl-1,3-thiazol-2-yl)methyl]methylamine
• 别名: 1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.469388
• LogD (pH = 7.4): 3.6685202
• Log P: 3.7600796
• 摩尔折射率: 96.4591 cm^3
• 极化性: 37.578068 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.78
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6