1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea

• ChemBase ID: 636873
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1[nH]c(cc1C)CC(NC(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H20N4O3/c1-10(7-13-8-11(2)19-20-13)17-16(21)18-12-3-4-14-15(9-12)23-6-5-22-14/h3-4,8-10H,5-7H2,1-2H3,(H,19,20)(H2,17,18,21)
• InChIKey: UHSNJELITXCUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679487
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1694572
• LogD (pH = 7.4): 1.1707655
• Log P: 1.1707824
• Molar Refractivity: 87.505 cm^3
• Polarizability: 32.529556 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.9
• LOG S: -3.13
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 4