5-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 755230
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1cc2c(non2)cc1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N(Cc1ccc2c(c1)non2)C)C(=O)O
• InChI: InChI=1S/C19H23N5O3/c1-3-8-24-17-7-5-13(10-14(17)18(20-24)19(25)26)23(2)11-12-4-6-15-16(9-12)22-27-21-15/h4,6,9,13H,3,5,7-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: USVRALRTHRFSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9879081
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.20487021
• LogD (pH = 7.4): 0.20188874
• Log P: 0.2055139
• Molar Refractivity: 112.7176 cm^3
• Polarizability: 38.857273 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: 2.78
• LOG S: -4.27
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6