N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase ID: 417000
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C19H26N4O2/c1-12-10-13(2)21-19(25-3)15(12)11-20-18(24)9-8-17-14-6-4-5-7-16(14)22-23-17/h10H,4-9,11H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: HDYSCZLPNMPXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• Synonyms: N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4277053
• LogD (pH = 7.4): 2.4547668
• Log P: 2.4551225
• Molar Refractivity: 98.3279 cm^3
• Polarizability: 36.93791 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.66
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6