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

• ChemBase编号: 562487
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)c1scc(c1)CC(=O)O)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H15N5O2S/c1-2-3-23-9-12(8-21-23)13-6-15(22-18(20)14(13)7-19)16-4-11(10-26-16)5-17(24)25/h2,4,6,8-10H,1,3,5H2,(H2,20,22)(H,24,25)
• InChIKey: JBLSWNDSQXBXEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.149853
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2622038
• LogD (pH = 7.4): -0.43744168
• Log P: 2.6315084
• 摩尔折射率: 110.8006 cm^3
• 极化性: 39.25125 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: 2.72
• LOG S: -4.06
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 6