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

• ChemBase编号: 471495
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c2cc3c(cc2OC)CCC3)c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc2CCCc2cc1OC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C20H17N5O3/c1-28-18-6-11-4-2-3-10(11)5-13(18)12-7-15(23-19(22)14(12)9-21)16-8-17(20(26)27)25-24-16/h5-8H,2-4H2,1H3,(H2,22,23)(H,24,25)(H,26,27)
• InChIKey: PPNXYMCBQGQMET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4828207
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1664221
• LogD (pH = 7.4): -0.2047352
• Log P: 3.175135
• 摩尔折射率: 104.3305 cm^3
• 极化性: 40.612564 Å^3
• 极化表面积: 137.91 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: 3.32
• LOG S: -5.04
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 4