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

• ChemBase ID: 475770
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12c(nn(c1CCC(C2)N(Cc1ncncc1)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1ccncn1)C)C(=O)O
• InChI: InChI=1S/C17H21N5O2/c1-3-8-22-15-5-4-13(9-14(15)16(20-22)17(23)24)21(2)10-12-6-7-18-11-19-12/h3,6-7,11,13H,1,4-5,8-10H2,2H3,(H,23,24)
• InChIKey: LHKOUHSYKKNYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9962928
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1318687
• LogD (pH = 7.4): -1.2524328
• Log P: -1.1329967
• Molar Refractivity: 102.673 cm^3
• Polarizability: 34.26813 Å^3
• Polar Surface Area: 84.14 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: 0.52
• LOG S: -2.03
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6