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

• ChemBase ID: 609483
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1n[nH]c(c1)C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1n[nH]c(c1)C)C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-3-6-21-14-5-4-11(8-13(14)15(20-21)16(22)23)17-9-12-7-10(2)18-19-12/h3,7,11,17H,1,4-6,8-9H2,2H3,(H,18,19)(H,22,23)
• InChIKey: RQXQBPVCKJXWDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0510824
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8317963
• LogD (pH = 7.4): -0.85855865
• Log P: -0.831723
• Molar Refractivity: 99.5511 cm^3
• Polarizability: 32.794003 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.97
• LOG S: -2.33
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6