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

• ChemBase ID: 695049
• Molecular Formular: C19H26N8
• Molecular Mass: 366.46334
• Monoisotopic Mass: 366.22804287
• SMILES: c12n(nc(c1)CN(Cc1n(cnn1)CC)C)CCCN(C2)c1ccncc1
• Canonical SMILES: CCn1cnnc1CN(Cc1nn2c(c1)CN(CCC2)c1ccncc1)C
• InChI: InChI=1S/C19H26N8/c1-3-25-15-21-22-19(25)14-24(2)12-16-11-18-13-26(9-4-10-27(18)23-16)17-5-7-20-8-6-17/h5-8,11,15H,3-4,9-10,12-14H2,1-2H3
• InChIKey: OTVSGISIXOXQDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9141667
• LogD (pH = 7.4): -0.6811841
• Log P: 0.14645691
• Molar Refractivity: 119.396 cm^3
• Polarizability: 39.702568 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.5
• LOG S: -1.29
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 6