methyl 2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyridine-3-carboxylate

• ChemBase编号: 625661
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1(ncc(c1)CN(c1c(C(=O)OC)cccn1)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cccnc1N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H17FN4O2/c1-22(17-16(18(24)25-2)4-3-9-20-17)11-13-10-21-23(12-13)15-7-5-14(19)6-8-15/h3-10,12H,11H2,1-2H3
• InChIKey: OGIROSNDXPMQQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyridine-3-carboxylate
• IUPAC传统名: methyl 2-({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)pyridine-3-carboxylate
• 别名: methyl 2-[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]nicotinate

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3418329
• LogD (pH = 7.4): 3.413544
• Log P: 3.4145453
• 摩尔折射率: 93.8592 cm^3
• 极化性: 35.011585 Å^3
• 极化表面积: 60.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.43
• 极化表面积: 60.25 Å^2