3-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

• ChemBase ID: 628686
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1ccc(c2nnc(o2)C)cc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)Nc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N6O2/c1-12-21-24-18(27-12)13-7-9-14(10-8-13)20-19(26)25(2)11-17-15-5-3-4-6-16(15)22-23-17/h7-10H,3-6,11H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: GETZGUXKUOXDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• IUPAC Traditional name: 3-methyl-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea
• Synonyms: N-methyl-N'-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.735789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7804023
• LogD (pH = 7.4): 1.780511
• Log P: 1.7805144
• Molar Refractivity: 115.1505 cm^3
• Polarizability: 38.234142 Å^3
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.29
• LOG S: -2.97
• Polar Surface Area: 99.94 Å^2
• Rotatable Bonds: 4