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

• ChemBase编号: 554432
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c1-23(11-16-15(18(24)25)3-2-8-20-16)10-13-9-21-22-17(13)12-4-6-14(19)7-5-12/h2-9H,10-11H2,1H3,(H,21,22)(H,24,25)
• InChIKey: QHISPLONUWIIAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2450762
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.039797086
• LogD (pH = 7.4): -0.3334963
• Log P: -0.039773393
• 摩尔折射率: 92.4584 cm^3
• 极化性: 35.802402 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 2.19
• LOG S: -3.55
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6