N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 315589
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1(c2c(cn1)C(NC(=O)CN(Cc1ccncc1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CN(Cc1ccncc1)C
• InChI: InChI=1S/C24H29N5O/c1-17-6-4-8-22(18(17)2)29-23-9-5-7-21(20(23)14-26-29)27-24(30)16-28(3)15-19-10-12-25-13-11-19/h4,6,8,10-14,21H,5,7,9,15-16H2,1-3H3,(H,27,30)
• InChIKey: VMZWHMSZZMOGCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N~1~-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N~2~-methyl-N~2~-(4-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8581623
• LogD (pH = 7.4): 3.0834491
• Log P: 3.1817079
• Molar Refractivity: 120.5173 cm^3
• Polarizability: 46.29443 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -4.6
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6