1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase ID: 567848
• Molecular Formular: C16H19N7OS
• Molecular Mass: 357.43336
• Monoisotopic Mass: 357.13717926
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCc2nc(sc2)C(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H19N7OS/c1-10(2)15-18-13(9-25-15)8-17-16(24)19-12-6-4-11(5-7-12)14-20-22-23(3)21-14/h4-7,9-10H,8H2,1-3H3,(H2,17,19,24)
• InChIKey: BPXGDLRLXGUQLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC Traditional name: 3-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N'-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.845247
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3455665
• LogD (pH = 7.4): 3.346163
• Log P: 3.3461723
• Molar Refractivity: 120.0135 cm^3
• Polarizability: 36.284634 Å^3
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -3.74
• Polar Surface Area: 97.62 Å^2
• Rotatable Bonds: 5