3-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-cyclopentylurea

• ChemBase ID: 852248
• Molecular Formular: C20H33N5O
• Molecular Mass: 359.50892
• Monoisotopic Mass: 359.2685107
• SMILES: c12n(nc(c1)CNC(=O)NC1CCCC1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NC1CCCC1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H33N5O/c26-20(22-16-7-4-5-8-16)21-14-17-13-19-15-24(11-6-12-25(19)23-17)18-9-2-1-3-10-18/h13,16,18H,1-12,14-15H2,(H2,21,22,26)
• InChIKey: SVMPAVSGNDUUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-cyclopentylurea
• IUPAC Traditional name: 3-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-cyclopentylurea
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N'-cyclopentylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36569378
• LogD (pH = 7.4): 1.4075412
• Log P: 2.2211285
• Molar Refractivity: 114.6738 cm^3
• Polarizability: 40.04129 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.23
• LOG S: -3.73
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4