{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine

• ChemBase编号: 322173
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CNC(CCn1nccc1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNC(CCn1cccn1)C
• InChI: InChI=1S/C18H22FN5O/c1-13(6-9-24-8-3-7-22-24)20-11-15-12-21-23-18(15)14-4-5-17(25-2)16(19)10-14/h3-5,7-8,10,12-13,20H,6,9,11H2,1-2H3,(H,21,23)
• InChIKey: KUNCSCATCYUPMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[4-(1H-pyrazol-1-yl)butan-2-yl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[4-(pyrazol-1-yl)butan-2-yl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-pyrazol-1-yl)-2-butanamine

理论计算性质

JChem

• Acid pKa: 14.473952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63960785
• LogD (pH = 7.4): 0.2792517
• Log P: 2.5600007
• 摩尔折射率: 106.7138 cm^3
• 极化性: 37.301815 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7