{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 551812
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)C
• InChI: InChI=1S/C26H33FN4O/c1-20-6-4-9-25(14-20)31-19-23(26(28-31)22-7-5-8-24(27)15-22)18-29(2)16-21-10-11-30(17-21)12-13-32-3/h4-9,14-15,19,21H,10-13,16-18H2,1-3H3
• InChIKey: RBOQJPXOYFELDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66151816
• LogD (pH = 7.4): 1.9988042
• Log P: 4.7270794
• 摩尔折射率: 129.597 cm^3
• 极化性: 51.236683 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.24
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8