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

• ChemBase ID: 470300
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nn(c2c1cc(cc2)C)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1nn(c2c1cc(C)cc2)C)C(=O)O
• InChI: InChI=1S/C21H25N5O2/c1-4-9-26-19-8-6-14(11-16(19)20(24-26)21(27)28)22-12-17-15-10-13(2)5-7-18(15)25(3)23-17/h4-5,7,10,14,22H,1,6,8-9,11-12H2,2-3H3,(H,27,28)
• InChIKey: WDTWXRTUMWNGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.04899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.624534
• LogD (pH = 7.4): 0.61265975
• Log P: 0.62503666
• Molar Refractivity: 130.9863 cm^3
• Polarizability: 42.030704 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -4.17