1-({3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase ID: 708681
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N5OS/c26-20(25-9-3-6-18(25)19-21-8-11-27-19)16-12-15(22-23-16)13-24-10-7-14-4-1-2-5-17(14)24/h1-2,4-5,7-8,10-12,18H,3,6,9,13H2,(H,22,23)
• InChIKey: LQOBXBCHPAVYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.520152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0021625
• LogD (pH = 7.4): 2.9991684
• Log P: 3.002371
• Molar Refractivity: 105.1528 cm^3
• Polarizability: 40.537426 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -5.93
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4