2-(5-{6-amino-5-cyano-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridin-2-yl}thiophen-3-yl)acetic acid

• ChemBase编号: 572490
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(c2c(c(nc(c3scc(c3)CC(=O)O)c2)N)C#N)c(nn(c1)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1)c1cc(nc(c1C#N)N)c1scc(c1)CC(=O)O)C
• InChI: InChI=1S/C19H17N5O2S/c1-3-4-24-9-15(11(2)23-24)13-7-16(22-19(21)14(13)8-20)17-5-12(10-27-17)6-18(25)26/h3,5,7,9-10H,1,4,6H2,2H3,(H2,21,22)(H,25,26)
• InChIKey: SPRZNVQCNWJGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{6-amino-5-cyano-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridin-2-yl}thiophen-3-yl)acetic acid
• IUPAC传统名: (5-{6-amino-5-cyano-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]pyridin-2-yl}thiophen-3-yl)acetic acid
• 别名: {5-[4-(1-allyl-3-methyl-1H-pyrazol-4-yl)-6-amino-5-cyanopyridin-2-yl]-3-thienyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.1652966
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3938072
• LogD (pH = 7.4): -0.30547377
• Log P: 2.6012008
• 摩尔折射率: 115.3921 cm^3
• 极化性: 41.013084 Å^3
• 极化表面积: 117.82 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: 3.18
• LOG S: -4.55
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 6