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

• ChemBase ID: 472956
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1onc(n1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-4-7-21-13-6-5-11(8-12(13)15(18-21)16(22)23)20(3)9-14-17-10(2)19-24-14/h4,11H,1,5-9H2,2-3H3,(H,22,23)
• InChIKey: QMSGTRHWJBOSNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0048807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.238928
• LogD (pH = 7.4): -1.443016
• Log P: -1.2386072
• Molar Refractivity: 101.0984 cm^3
• Polarizability: 32.990807 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.89
• LOG S: -2.38
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6