N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

• ChemBase ID: 499875
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Cn1c(C)nn(c1=O)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-14-23-26(15-8-4-3-5-9-15)20(28)25(14)13-19(27)24(2)12-18-16-10-6-7-11-17(16)21-22-18/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,21,22)
• InChIKey: MEHOZDVRSQURDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide
• Synonyms: N-methyl-2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.348298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9902098
• LogD (pH = 7.4): 1.9903204
• Log P: 1.9903219
• Molar Refractivity: 105.7283 cm^3
• Polarizability: 39.654675 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.04
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 5