3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase ID: 470549
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NCCCn2c(C3CC3)ccn2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnn(n1)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C18H22N8O/c1-25-23-17(22-24-25)14-5-7-15(8-6-14)21-18(27)19-10-2-12-26-16(9-11-20-26)13-3-4-13/h5-9,11,13H,2-4,10,12H2,1H3,(H2,19,21,27)
• InChIKey: CUNVBLYPNPZOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.881857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2538333
• LogD (pH = 7.4): 2.2541158
• Log P: 2.2541208
• Molar Refractivity: 137.2735 cm^3
• Polarizability: 38.255722 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.25
• LOG S: -3.79
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 7