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

• ChemBase编号: 540646
• 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)Cn1nccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H20FN5/c19-16-4-2-14(3-5-16)17-15(11-21-23-17)10-20-12-18(6-7-18)13-24-9-1-8-22-24/h1-5,8-9,11,20H,6-7,10,12-13H2,(H,21,23)
• InChIKey: MYGGUFNHNVJVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-{[1-(1H-pyrazol-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): -0.37862778
• LogD (pH = 7.4): 0.63009316
• Log P: 2.8090463
• 摩尔折射率: 102.7889 cm^3
• 极化性: 35.896244 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: 2.63
• LOG S: -2.81
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7