N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 561153
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H26N4O/c1-14-13-17-7-4-5-9-19(17)24(14)12-10-20(25)21-11-6-8-18-15(2)22-23-16(18)3/h4-5,7,9,13H,6,8,10-12H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: PABFEDRMDYQQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.128715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7163482
• LogD (pH = 7.4): 2.7197497
• Log P: 2.719793
• Molar Refractivity: 102.091 cm^3
• Polarizability: 39.49393 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.98
• LOG S: -4.21
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 7