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

• ChemBase ID: 726809
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(c2c(n(n1)CC=C)CCC(NC1(C(=O)N)CCCCCC1)C2)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1(CCCCCC1)C(=O)N)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-2-11-23-15-8-7-13(12-14(15)16(22-23)17(24)25)21-19(18(20)26)9-5-3-4-6-10-19/h2,13,21H,1,3-12H2,(H2,20,26)(H,24,25)
• InChIKey: WVTFPFDASWAKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.048606
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.0014191592
• LogD (pH = 7.4): -0.00387813
• Log P: 0.0021071492
• Molar Refractivity: 110.1854 cm^3
• Polarizability: 38.003006 Å^3
• Polar Surface Area: 110.24 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: 1.29
• LOG S: -2.93
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 6