{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl})amine

• ChemBase编号: 846963
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC1(CC1)Cn1cncc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C18H20FN5/c19-16-3-1-14(2-4-16)17-15(10-22-23-17)9-21-11-18(5-6-18)12-24-8-7-20-13-24/h1-4,7-8,10,13,21H,5-6,9,11-12H2,(H,22,23)
• InChIKey: IPXKIWNIYHTDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(imidazol-1-ylmethyl)cyclopropyl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.503607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2337669
• LogD (pH = 7.4): 0.23704912
• Log P: 2.4863923
• 摩尔折射率: 91.737 cm^3
• 极化性: 35.902164 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.5
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7