1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 653193
• Molecular Formular: C18H19N9O
• Molecular Mass: 377.40316
• Monoisotopic Mass: 377.17125627
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)CCn1nnnc1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)CCn1cnnn1
• InChI: InChI=1S/C18H19N9O/c28-17(6-9-26-12-19-23-24-26)25-7-3-8-27-13(11-25)10-16(22-27)18-20-14-4-1-2-5-15(14)21-18/h1-2,4-5,10,12H,3,6-9,11H2,(H,20,21)
• InChIKey: JVUBNQCOYWKECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-[3-(1H-tetrazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.35224563
• LogD (pH = 7.4): 0.36501095
• Log P: 0.36576512
• Molar Refractivity: 135.8642 cm^3
• Polarizability: 39.76292 Å^3
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.216293
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.85
• LOG S: -2.68
• Polar Surface Area: 110.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6