N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 523043
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(ncc(c1)CN(C(=O)CN(Cc1ccncc1)C)C)c1ccc(cc1)F
• Canonical SMILES: CN(CC(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C)Cc1ccncc1
• InChI: InChI=1S/C20H22FN5O/c1-24(12-16-7-9-22-10-8-16)15-20(27)25(2)13-17-11-23-26(14-17)19-5-3-18(21)4-6-19/h3-11,14H,12-13,15H2,1-2H3
• InChIKey: PVDQMWVRNKUMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~-dimethyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39686638
• LogD (pH = 7.4): 1.659403
• Log P: 1.7683566
• 摩尔折射率: 103.3347 cm^3
• 极化性: 39.527454 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.07
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7