5-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 651941
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c12c(nn(c1CCC(C2)N(Cc1n(cnn1)C(C)C)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1nncn1C(C)C)C)C(=O)O
• InChI: InChI=1S/C18H28N6O2/c1-5-8-24-15-7-6-13(9-14(15)17(21-24)18(25)26)22(4)10-16-20-19-11-23(16)12(2)3/h11-13H,5-10H2,1-4H3,(H,25,26)
• InChIKey: IFYWUGNZIWJHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.005149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1441015
• LogD (pH = 7.4): -1.4041874
• Log P: -1.1428996
• Molar Refractivity: 113.2029 cm^3
• Polarizability: 37.618008 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -3.21
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7