1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea

• ChemBase ID: 421910
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(c2c(nn1C)CCC2)NC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1n(C)nc2c1CCC2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C17H20N4O3/c1-21-16(12-5-4-6-13(12)20-21)19-17(22)18-9-11-10-23-14-7-2-3-8-15(14)24-11/h2-3,7-8,11H,4-6,9-10H2,1H3,(H2,18,19,22)
• InChIKey: KCWCSALKYLSLHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}urea
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N'-(2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.832407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8741021
• LogD (pH = 7.4): 1.8744551
• Log P: 1.8744597
• Molar Refractivity: 99.8251 cm^3
• Polarizability: 33.497353 Å^3
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.67
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 3