4-{6-amino-5-cyano-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridin-2-yl}benzoic acid

• ChemBase编号: 652184
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)c1ccc(C(=O)O)cc1)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H15N5O2/c1-2-7-24-11-14(10-22-24)15-8-17(23-18(21)16(15)9-20)12-3-5-13(6-4-12)19(25)26/h2-6,8,10-11H,1,7H2,(H2,21,23)(H,25,26)
• InChIKey: MXWUBKDVACNPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-amino-5-cyano-4-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridin-2-yl}benzoic acid
• IUPAC传统名: 4-{6-amino-5-cyano-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridin-2-yl}benzoic acid
• 别名: 4-[4-(1-allyl-1H-pyrazol-4-yl)-6-amino-5-cyanopyridin-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9463918
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2985297
• LogD (pH = 7.4): -0.3227962
• Log P: 2.7488422
• 摩尔折射率: 109.8593 cm^3
• 极化性: 38.73479 Å^3
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.86
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 5