3-ethyl-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-indole

• ChemBase ID: 427253
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c1(C(=O)N2C(Cn3nccc3)CCC2)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCCC1Cn1cccn1
• InChI: InChI=1S/C19H22N4O/c1-2-15-16-8-3-4-9-17(16)21-18(15)19(24)23-12-5-7-14(23)13-22-11-6-10-20-22/h3-4,6,8-11,14,21H,2,5,7,12-13H2,1H3
• InChIKey: MFJZLVSTOPHPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9430048
• LogD (pH = 7.4): 2.9431348
• Log P: 2.943137
• Molar Refractivity: 105.7396 cm^3
• Polarizability: 36.866215 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -4.02
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4