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

• ChemBase ID: 793822
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)C1CN(C(=O)C1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-23-13-15(10-19(23)26)20(27)21-12-16-11-18-14-24(8-5-9-25(18)22-16)17-6-3-2-4-7-17/h11,15,17H,2-10,12-14H2,1H3,(H,21,27)
• InChIKey: CEQWFHMJJZAAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3644722
• LogD (pH = 7.4): -0.5912368
• Log P: 0.22236048
• Molar Refractivity: 115.284 cm^3
• Polarizability: 40.12884 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.06
• LOG S: -3.18
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4