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

• ChemBase ID: 687112
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1[nH]c(c(c1CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1n[nH]c(c1C)C)c[nH]2
• InChI: InChI=1S/C19H24N4O2/c1-12-13(2)22-23-17(12)6-7-19(24)20-9-8-14-11-21-18-5-4-15(25-3)10-16(14)18/h4-5,10-11,21H,6-9H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: SPDPZBLYKCAWRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3791895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.317365
• LogD (pH = 7.4): 2.317601
• Log P: 2.3176038
• Molar Refractivity: 99.0573 cm^3
• Polarizability: 38.390038 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.1
• LOG S: -3.48
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 7