5-methoxy-3-methyl-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 757084
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)[nH]c2c(c1C)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-13-16-11-15(25-2)6-7-17(16)21-18(13)19(24)23-10-3-5-14(23)12-22-9-4-8-20-22/h4,6-9,11,14,21H,3,5,10,12H2,1-2H3
• InChIKey: TWGPHKAFTZPTSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-3-methyl-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-methoxy-3-methyl-2-[2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole
• Synonyms: 5-methoxy-3-methyl-2-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.340765
• LogD (pH = 7.4): 2.3408952
• Log P: 2.3408968
• Molar Refractivity: 107.6018 cm^3
• Polarizability: 37.530666 Å^3
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.71
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 4