{[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine

• ChemBase ID: 661051
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)C)C)CCCN(C2)CC1CC=CCC1
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1nn2c(c1)CN(CCC2)CC1CCC=CC1
• InChI: InChI=1S/C20H30N6O/c1-16-21-20(23-27-16)15-24(2)13-18-11-19-14-25(9-6-10-26(19)22-18)12-17-7-4-3-5-8-17/h3-4,11,17H,5-10,12-15H2,1-2H3
• InChIKey: UDUDYDYREJDJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(cyclohex-3-en-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• IUPAC Traditional name: {[5-(cyclohex-3-en-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}(methyl)[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amine
• Synonyms: 1-[5-(3-cyclohexen-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.69847596
• LogD (pH = 7.4): 1.1123626
• Log P: 2.054558
• Molar Refractivity: 120.3402 cm^3
• Polarizability: 40.651176 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.96
• LOG S: -2.57
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6