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

• ChemBase ID: 760975
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: n1nc2c(n1CCCNC(=O)CCc1nn3c(c1)CNCCC3)cccc2
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H25N7O/c27-19(8-7-15-13-16-14-20-9-3-11-25(16)23-15)21-10-4-12-26-18-6-2-1-5-17(18)22-24-26/h1-2,5-6,13,20H,3-4,7-12,14H2,(H,21,27)
• InChIKey: OIQCWTCFIQRHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4415903
• LogD (pH = 7.4): -0.82016015
• Log P: 0.45425004
• Molar Refractivity: 125.3575 cm^3
• Polarizability: 40.50682 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -3.22
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7