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

• ChemBase编号: 468633
• 分子式: C22H25FN6
• 平均质量: 392.4725032
• 单一同位素质量: 392.21247305
• SMILES: C12(n3ncnc3)CC3(NCc4c(n[nH]c4)c4ccc(cc4)F)CC(C1)CC(C2)C3
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C22H25FN6/c23-19-3-1-17(2-4-19)20-18(11-26-28-20)10-25-21-6-15-5-16(7-21)9-22(8-15,12-21)29-14-24-13-27-29/h1-4,11,13-16,25H,5-10,12H2,(H,26,28)
• InChIKey: QFGVSWUFFFCYTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.503437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27517837
• LogD (pH = 7.4): 0.36328262
• Log P: 2.9481246
• 摩尔折射率: 121.1035 cm^3
• 极化性: 42.764294 Å^3

Provided by Chembridge

• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.77