3-{1-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid

• ChemBase编号: 687150
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN(C(=O)c1[nH]nc(c1)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C19H17FN4O3/c20-15-6-2-1-5-14(15)16-10-17(23-22-16)19(27)24(9-7-18(25)26)12-13-4-3-8-21-11-13/h1-6,8,10-11H,7,9,12H2,(H,22,23)(H,25,26)
• InChIKey: NFCPJEBLYIZBLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• IUPAC传统名: 3-{1-[5-(2-fluorophenyl)-2H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)formamido}propanoic acid
• 别名: N-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-N-(3-pyridinylmethyl)-beta-alanine

理论计算性质

JChem

• Acid pKa: 3.707048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2910114
• LogD (pH = 7.4): -1.2893671
• Log P: 0.94686216
• 摩尔折射率: 96.715 cm^3
• 极化性: 37.18881 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 7