1-[3-methoxy-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 321553
• Molecular Formular: C18H19N9O
• Molecular Mass: 377.40316
• Monoisotopic Mass: 377.17125627
• SMILES: c1(c2n(c3cc(n4nnnc4)cc(c3)OC)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: COc1cc(cc(c1)n1cnnn1)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C18H19N9O/c1-28-16-8-13(7-14(9-16)27-12-21-23-24-27)25-6-4-20-18(25)17-10-15-11-19-3-2-5-26(15)22-17/h4,6-10,12,19H,2-3,5,11H2,1H3
• InChIKey: KYYDRMMBSDUKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[3-methoxy-5-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,2,3,4-tetrazole
• Synonyms: 2-{1-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2163887
• LogD (pH = 7.4): -0.6264016
• Log P: 0.8214288
• Molar Refractivity: 137.0594 cm^3
• Polarizability: 40.429707 Å^3
• Polar Surface Area: 100.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.49
• LOG S: -1.36
• Polar Surface Area: 100.5 Å^2
• Rotatable Bonds: 4