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

• ChemBase ID: 471495
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-amino-5-cyano-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[6-amino-5-cyano-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)pyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-[6-amino-5-cyano-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4828207
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1664221
• LogD (pH = 7.4): -0.2047352
• Log P: 3.175135
• Molar Refractivity: 104.3305 cm^3
• Polarizability: 40.612564 Å^3
• Polar Surface Area: 137.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.32
• LOG S: -5.04
• Polar Surface Area: 137.91 Å^2
• Rotatable Bonds: 4