1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 683262
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1nc(sc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C1CC1)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-24-17(10-16(23-24)14-7-8-14)22-19(25)20-11-15-12-26-18(21-15)9-13-5-3-2-4-6-13/h2-6,10,12,14H,7-9,11H2,1H3,(H2,20,22,25)
• InChIKey: NXRZFVBGUXCUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-(5-cyclopropyl-2-methylpyrazol-3-yl)urea
• Synonyms: N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.950828
• LogD (pH = 7.4): 2.951537
• Log P: 2.9515464
• Molar Refractivity: 113.1032 cm^3
• Polarizability: 38.36615 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.15
• LOG S: -4.57
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6