1-({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

• ChemBase ID: 574268
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2CC(C2)N2CCOCC2)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)N1CC(C1)N1CCOCC1
• InChI: InChI=1S/C20H23N5O2/c26-20(25-13-17(14-25)23-7-9-27-10-8-23)18-11-16(21-22-18)12-24-6-5-15-3-1-2-4-19(15)24/h1-6,11,17H,7-10,12-14H2,(H,21,22)
• InChIKey: NCWMSPYXNFMCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(morpholin-4-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole
• IUPAC Traditional name: 1-({5-[3-(morpholin-4-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)indole
• Synonyms: 1-({3-[(3-morpholin-4-ylazetidin-1-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.559707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4401399
• LogD (pH = 7.4): 1.6109171
• Log P: 1.6165711
• Molar Refractivity: 103.5133 cm^3
• Polarizability: 40.183933 Å^3
• Polar Surface Area: 66.39 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: -0.45
• LOG S: -2.79
• Polar Surface Area: 66.39 Å^2
• Rotatable Bonds: 4