N-ethyl-6-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide

• ChemBase编号: 752759
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(ncc(c1)CN(c1ncc(C(=O)N(CC)C)cc1)C)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N(Cc1cnn(c1)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H22FN5O/c1-4-24(2)20(27)16-5-10-19(22-12-16)25(3)13-15-11-23-26(14-15)18-8-6-17(21)7-9-18/h5-12,14H,4,13H2,1-3H3
• InChIKey: RZABZRNYTXUIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)-N-methylpyridine-3-carboxamide
• 别名: N-ethyl-6-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9806902
• LogD (pH = 7.4): 3.0646772
• Log P: 3.0658686
• 摩尔折射率: 105.4543 cm^3
• 极化性: 38.93274 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6