5-{methyl[(3-methylpyridin-4-yl)methyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 466579
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(cncc1)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C19H26N4O2/c1-4-9-23-17-6-5-15(10-16(17)18(21-23)19(24)25)22(3)12-14-7-8-20-11-13(14)2/h7-8,11,15H,4-6,9-10,12H2,1-3H3,(H,24,25)
• InChIKey: VDEYFQJONDPGQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9513586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14144577
• LogD (pH = 7.4): 0.14710629
• Log P: 0.14991052
• Molar Refractivity: 109.5251 cm^3
• Polarizability: 37.070133 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -2.34
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6