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

• ChemBase ID: 702944
• Molecular Formular: C19H18N6OS
• Molecular Mass: 378.45082
• Monoisotopic Mass: 378.12628023
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nccs1)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6OS/c26-19(25-8-3-6-17(25)18-20-7-9-27-18)15-10-13(22-23-15)11-24-12-21-14-4-1-2-5-16(14)24/h1-2,4-5,7,9-10,12,17H,3,6,8,11H2,(H,22,23)
• InChIKey: WAJXHPBUJIOFIL-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-1,3-benzodiazole
• IUPAC Traditional name: 1-({5-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.449153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9045806
• LogD (pH = 7.4): 2.1803923
• Log P: 2.1898673
• Molar Refractivity: 102.9768 cm^3
• Polarizability: 39.661 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -5.01
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4