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

• ChemBase编号: 617625
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1(ncc(c1)CN(Cc1c(C(=O)O)cccn1)C)c1ccc(cc1)F
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-22(12-17-16(18(24)25)3-2-8-20-17)10-13-9-21-23(11-13)15-6-4-14(19)5-7-15/h2-9,11H,10,12H2,1H3,(H,24,25)
• InChIKey: WQAVESZSMVJCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2501667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13374735
• LogD (pH = 7.4): -0.7936744
• Log P: -0.11541978
• 摩尔折射率: 92.3685 cm^3
• 极化性: 35.137463 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.82
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6