3-[6-amino-5-cyano-4-(6-methyl-2H-1,3-benzodioxol-5-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 733108
• 分子式: C18H13N5O4
• 平均质量: 363.32692
• 单一同位素质量: 363.09675392
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c2cc3c(cc2C)OCO3)c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2OCOc2cc1C)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C18H13N5O4/c1-8-2-15-16(27-7-26-15)4-9(8)10-3-12(21-17(20)11(10)6-19)13-5-14(18(24)25)23-22-13/h2-5H,7H2,1H3,(H2,20,21)(H,22,23)(H,24,25)
• InChIKey: BYBUXDFJXWAIHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4824746
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.45306563
• LogD (pH = 7.4): -0.9180968
• Log P: 2.4617753
• 摩尔折射率: 95.7942 cm^3
• 极化性: 37.688107 Å^3
• 极化表面积: 147.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.56
• 极化表面积: 147.14 Å^2
• 可自由旋转的化学键: 3