1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea

• ChemBase ID: 841978
• Molecular Formular: C12H15ClN6O2
• Molecular Mass: 310.7395
• Monoisotopic Mass: 310.09450143
• SMILES: n1nc([nH]n1)CNC(=O)Nc1c(OC(C)C)c(Cl)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1OC(C)C)Cl)NCc1nnn[nH]1
• InChI: InChI=1S/C12H15ClN6O2/c1-7(2)21-11-8(13)4-3-5-9(11)15-12(20)14-6-10-16-18-19-17-10/h3-5,7H,6H2,1-2H3,(H2,14,15,20)(H,16,17,18,19)
• InChIKey: GMEGTNYCMWAXLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-2-(propan-2-yloxy)phenyl]-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• IUPAC Traditional name: 1-(3-chloro-2-isopropoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)urea
• Synonyms: N-(3-chloro-2-isopropoxyphenyl)-N'-(1H-tetrazol-5-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Polarizability: 29.229286 Å^3
• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.1122646
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.17241803
• LogD (pH = 7.4): -0.22864862
• Log P: 1.3742725
• Molar Refractivity: 81.13 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 104.82 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: 1.91
• LOG S: -3.1