(2E)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-4-yl)prop-2-enamide

• ChemBase ID: 838449
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c2c(cn1)C(NC(=O)/C=C/c1nc[nH]c1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)/C=C/c1c[nH]cn1
• InChI: InChI=1S/C21H23N5O/c1-14-5-3-7-19(15(14)2)26-20-8-4-6-18(17(20)12-24-26)25-21(27)10-9-16-11-22-13-23-16/h3,5,7,9-13,18H,4,6,8H2,1-2H3,(H,22,23)(H,25,27)/b10-9+
• InChIKey: MEHNEPZDSPTHPH-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1H-imidazol-4-yl)prop-2-enamide
• Synonyms: (2E)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1H-imidazol-4-yl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.638516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6916466
• LogD (pH = 7.4): 3.2387593
• Log P: 3.2580318
• Molar Refractivity: 107.5565 cm^3
• Polarizability: 40.46576 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -5.85
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4