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

• ChemBase ID: 356925
• Molecular Formular: C17H17N7S
• Molecular Mass: 351.42878
• Monoisotopic Mass: 351.12661458
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2cc3c(nsn3)cc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H17N7S/c1-4-18-10-13-9-16(20-24(13)6-1)17-19-5-7-23(17)11-12-2-3-14-15(8-12)22-25-21-14/h2-3,5,7-9,18H,1,4,6,10-11H2
• InChIKey: ZILSFBXJUMSOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-2,1,3-benzothiadiazole
• Synonyms: 2-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9285983
• LogD (pH = 7.4): 0.7026203
• Log P: 2.1518195
• Molar Refractivity: 118.6594 cm^3
• Polarizability: 38.122402 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -2.34
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 3