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

• ChemBase编号: 586606
• 分子式: C19H13N7O2
• 平均质量: 371.35222
• 单一同位素质量: 371.11307269
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c2cc([nH]n2)C(=O)O)c1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C19H13N7O2/c20-10-13-12(17-2-1-7-26(17)11-3-5-22-6-4-11)8-14(23-18(13)21)15-9-16(19(27)28)25-24-15/h1-9H,(H2,21,23)(H,24,25)(H,27,28)
• InChIKey: JDWITHCUKGWXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4828606
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.77634543
• LogD (pH = 7.4): 0.713231
• Log P: 0.77261895
• 摩尔折射率: 112.4591 cm^3
• 极化性: 40.5311 Å^3
• 极化表面积: 146.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.05
• LOG S: -3.92
• 极化表面积: 146.5 Å^2
• 可自由旋转的化学键: 4