3-cyclopropaneamido-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

• ChemBase ID: 699955
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c1-13-6-7-15(12-19(13)23-21(27)14-8-9-14)20(26)22-11-10-18-16-4-2-3-5-17(16)24-25-18/h6-7,12,14H,2-5,8-11H2,1H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: GCGGGGUPYJWBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropaneamido-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 3-cyclopropaneamido-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide
• Synonyms: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.761363
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9123974
• LogD (pH = 7.4): 2.913267
• Log P: 2.9132783
• Molar Refractivity: 107.4378 cm^3
• Polarizability: 39.328587 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.46
• LOG S: -3.11
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6