N-cyclopropyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazine-2-carboxamide

• ChemBase ID: 425431
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1(c2nccs2)c(CN2CC(C(=O)NC3CC3)NCC2)ccc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cccn1c1nccs1)NC1CC1
• InChI: InChI=1S/C16H21N5OS/c22-15(19-12-3-4-12)14-11-20(8-5-17-14)10-13-2-1-7-21(13)16-18-6-9-23-16/h1-2,6-7,9,12,14,17H,3-5,8,10-11H2,(H,19,22)
• InChIKey: KBVMBQNTAZTQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2543602
• LogD (pH = 7.4): 0.4907236
• Log P: 1.1755143
• Molar Refractivity: 99.4277 cm^3
• Polarizability: 34.80634 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.46
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5