N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-2-(trifluoromethyl)benzamide

• ChemBase编号: 544432
• 分子式: C24H27F3N4O2
• 平均质量: 460.4919896
• 单一同位素质量: 460.20861078
• SMILES: C(c1c(C(=O)NCC(Oc2cc(CN(Cc3cn(nc3)C)C)ccc2)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1cccc(c1)OC(CNC(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C24H27F3N4O2/c1-17(12-28-23(32)21-9-4-5-10-22(21)24(25,26)27)33-20-8-6-7-18(11-20)14-30(2)15-19-13-29-31(3)16-19/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,28,32)
• InChIKey: HDOMTVGBTPNHJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-2-(trifluoromethyl)benzamide
• IUPAC传统名: N-{2-[3-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-2-(trifluoromethyl)benzamide
• 别名: N-{2-[3-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]propyl}-2-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.138941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.890263
• LogD (pH = 7.4): 3.5980034
• Log P: 4.0797653
• 摩尔折射率: 133.0365 cm^3
• 极化性: 45.16836 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.5
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9