2-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1,3-thiazole

• ChemBase ID: 370056
• Molecular Formular: C18H22N6OS
• Molecular Mass: 370.47188
• Monoisotopic Mass: 370.15758035
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H22N6OS/c1-12(2)16-19-5-8-23(16)11-13-10-14(22-21-13)18(25)24-7-3-4-15(24)17-20-6-9-26-17/h5-6,8-10,12,15H,3-4,7,11H2,1-2H3,(H,21,22)
• InChIKey: DLDZYYDYTGZADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1,3-thiazole
• IUPAC Traditional name: 2-(1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}pyrrolidin-2-yl)-1,3-thiazole
• Synonyms: 2-[1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-2-pyrrolidinyl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.472104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1898757
• LogD (pH = 7.4): 2.0030077
• Log P: 2.1517258
• Molar Refractivity: 100.6632 cm^3
• Polarizability: 37.64931 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -4.96
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4