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

• ChemBase ID: 722217
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: c12n(nc(c1)CNC(=O)CCn1nnnc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C18H28N8O/c27-18(7-10-25-14-20-22-23-25)19-12-15-11-17-13-24(8-4-9-26(17)21-15)16-5-2-1-3-6-16/h11,14,16H,1-10,12-13H2,(H,19,27)
• InChIKey: LTYQRIHEWBWRAU-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)-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3194833
• LogD (pH = 7.4): -0.5462479
• Log P: 0.26734948
• Molar Refractivity: 126.3621 cm^3
• Polarizability: 38.806587 Å^3
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -3.4
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 6