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

• ChemBase ID: 651789
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(C)nn(c1C)C)c[nH]2
• InChI: InChI=1S/C20H26N4O2/c1-13-17(14(2)24(3)23-13)6-8-20(25)21-10-9-15-12-22-19-7-5-16(26-4)11-18(15)19/h5,7,11-12,22H,6,8-10H2,1-4H3,(H,21,25)
• InChIKey: YPKPOWVMEHLTGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1827927
• LogD (pH = 7.4): 2.185281
• Log P: 2.1853127
• Molar Refractivity: 114.2474 cm^3
• Polarizability: 40.148834 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: 1.95
• LOG S: -3.45
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 7