1-ethyl-5-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 601636
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(c(c(cn1)C)OC)C)C)CC)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C1CCc2c(C1)c(nn2CC)C(=O)O)C
• InChI: InChI=1S/C20H28N4O3/c1-6-24-17-8-7-14(9-15(17)18(22-24)20(25)26)23(4)11-16-13(3)19(27-5)12(2)10-21-16/h10,14H,6-9,11H2,1-5H3,(H,25,26)
• InChIKey: RUSZEHXPSZRMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-[[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9856725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.14324704
• LogD (pH = 7.4): 0.110541604
• Log P: 0.160048
• Molar Refractivity: 115.9833 cm^3
• Polarizability: 39.526417 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.48
• LOG S: -4.03
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6