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

• ChemBase ID: 411858
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: n1(c2c(cn1)C(NC(=O)CN(Cc1cnccc1)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C24H29N5O/c1-17-10-18(2)12-20(11-17)29-23-8-4-7-22(21(23)14-26-29)27-24(30)16-28(3)15-19-6-5-9-25-13-19/h5-6,9-14,22H,4,7-8,15-16H2,1-3H3,(H,27,30)
• InChIKey: JXTZUGFISLBNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9746644
• LogD (pH = 7.4): 3.1058085
• Log P: 3.1817079
• Molar Refractivity: 120.5173 cm^3
• Polarizability: 46.29501 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: 3.35
• LOG S: -4.9
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6