3-ethyl-1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase ID: 459728
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: C(=O)(Nc1c(n2cncc2)cc2c(c1)OCCO2)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc2OCCOc2cc1n1cncc1)CCn1cccn1
• InChI: InChI=1S/C19H22N6O3/c1-2-23(8-9-25-6-3-4-21-25)19(26)22-15-12-17-18(28-11-10-27-17)13-16(15)24-7-5-20-14-24/h3-7,12-14H,2,8-11H2,1H3,(H,22,26)
• InChIKey: GWUNSKKJDLPAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-ethyl-1-[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3-[2-(pyrazol-1-yl)ethyl]urea
• Synonyms: N-ethyl-N'-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.816961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7147485
• LogD (pH = 7.4): 1.1558113
• Log P: 1.1874487
• Molar Refractivity: 126.0379 cm^3
• Polarizability: 39.68932 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.38
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 6