[(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]methylamine

• ChemBase编号: 343501
• 分子式: C25H35FN6
• 平均质量: 438.5840032
• 单一同位素质量: 438.29072337
• SMILES: c1(c(nn(c1)C)C)CN(C(Cc1c(F)cccc1)C1CCN(Cc2cn(nc2)C)CC1)C
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1F
• InChI: InChI=1S/C25H35FN6/c1-19-23(18-31(4)28-19)17-29(2)25(13-22-7-5-6-8-24(22)26)21-9-11-32(12-10-21)16-20-14-27-30(3)15-20/h5-8,14-15,18,21,25H,9-13,16-17H2,1-4H3
• InChIKey: VZNJGLYNWKFUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}ethyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl][2-(2-fluorophenyl)-1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}ethyl]methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methyl-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.796626
• LogD (pH = 7.4): 0.33743632
• Log P: 3.3292162
• 摩尔折射率: 151.1349 cm^3
• 极化性: 48.72287 Å^3
• 极化表面积: 42.12 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: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.52
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 8