[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 754378
• 分子式: C25H26FN5O
• 平均质量: 431.5052432
• 单一同位素质量: 431.2121387
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1n[nH]c(c1)C1CC1)C)c1ccccc1
• InChI: InChI=1S/C25H26FN5O/c1-30(16-19-12-24(28-27-19)17-8-9-17)14-18-15-31(20-6-4-3-5-7-20)29-25(18)22-11-10-21(32-2)13-23(22)26/h3-7,10-13,15,17H,8-9,14,16H2,1-2H3,(H,27,28)
• InChIKey: AUCYGXRPNJRHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl]({[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2816172
• LogD (pH = 7.4): 4.617686
• Log P: 4.752027
• 摩尔折射率: 124.5271 cm^3
• 极化性: 48.699738 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 4.64
• LOG S: -6.08
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7