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

• ChemBase ID: 685576
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: n1(c2c(C(NC(=O)/C=C/c3cnccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)/C=C/c1cccnc1
• InChI: InChI=1S/C24H26N4O/c1-17-7-4-5-9-21(17)28-22-14-24(2,3)13-20(19(22)16-26-28)27-23(29)11-10-18-8-6-12-25-15-18/h4-12,15-16,20H,13-14H2,1-3H3,(H,27,29)/b11-10+
• InChIKey: HHYSMVAPJYQKQW-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(pyridin-3-yl)prop-2-enamide
• Synonyms: (2E)-N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-pyridinyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9226227
• LogD (pH = 7.4): 3.9977427
• Log P: 3.9988132
• Molar Refractivity: 116.8744 cm^3
• Polarizability: 44.690544 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.41
• LOG S: -6.84
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4