N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 682308
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H22N4O2/c1-13-9-14-5-3-4-6-17(14)22(13)8-7-18(23)19-11-15-10-16(12-24-2)21-20-15/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: GCDGYWRRTAMXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5328431
• LogD (pH = 7.4): 1.5328634
• Log P: 1.5328815
• Molar Refractivity: 93.9162 cm^3
• Polarizability: 36.636715 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.0
• LOG S: -3.29
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7