5-{methyl[(3-methylpyridin-4-yl)methyl]amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 601424
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c12c(nn(c1CCC(C2)N(Cc1c(cncc1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccncc1C)C)C(=O)O
• InChI: InChI=1S/C19H24N4O2/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/h4,7-8,11,15H,1,5-6,9-10,12H2,2-3H3,(H,24,25)
• InChIKey: UFCCIPYFTYNWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9508777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0066329627
• LogD (pH = 7.4): -0.0010067819
• Log P: 0.0018196717
• Molar Refractivity: 109.4152 cm^3
• Polarizability: 36.905903 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: 2.04
• LOG S: -2.12
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6