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

• ChemBase ID: 352823
• Molecular Formular: C18H22N8O
• Molecular Mass: 366.42028
• Monoisotopic Mass: 366.19165736
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1c(n2ncnc2)nccc1
• Canonical SMILES: O=C(NCc1cccnc1n1cncn1)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H22N8O/c27-17(5-4-15-9-16-11-19-6-2-8-25(16)24-15)22-10-14-3-1-7-21-18(14)26-13-20-12-23-26/h1,3,7,9,12-13,19H,2,4-6,8,10-11H2,(H,22,27)
• InChIKey: MFTNXJVFPOWGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.986962
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.2545109
• LogD (pH = 7.4): -1.6329972
• Log P: -0.35858592
• Molar Refractivity: 113.492 cm^3
• Polarizability: 38.035667 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.04
• LOG S: -1.44
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6