3-{6-amino-5-cyano-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 606286
• 分子式: C20H15N5O3
• 平均质量: 373.3648
• 单一同位素质量: 373.11748937
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c1)c1ccc(C#CCCO)cc1)C#N)N)C(=O)O
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1cc(nc(c1C#N)N)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C20H15N5O3/c21-11-15-14(13-6-4-12(5-7-13)3-1-2-8-26)9-16(23-19(15)22)17-10-18(20(27)28)25-24-17/h4-7,9-10,26H,2,8H2,(H2,22,23)(H,24,25)(H,27,28)
• InChIKey: MVMAIMZJLLWXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-amino-5-cyano-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-{6-amino-5-cyano-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]pyridin-2-yl}-2H-pyrazole-3-carboxylic acid
• 别名: 3-{6-amino-5-cyano-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]pyridin-2-yl}-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.482891
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.3115634
• LogD (pH = 7.4): -1.0595963
• Log P: 2.320276
• 摩尔折射率: 102.1889 cm^3
• 极化性: 40.33004 Å^3
• 极化表面积: 148.91 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: 6
• 质子供体: 4
• Log P: 2.81
• LOG S: -4.59
• 极化表面积: 148.91 Å^2
• 可自由旋转的化学键: 6