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

• ChemBase ID: 616891
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c1(c2n(C(Cc3ncccc3C)C)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cccnc1CC(n1ccnc1c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C19H24N6/c1-14-5-3-7-21-17(14)11-15(2)24-10-8-22-19(24)18-12-16-13-20-6-4-9-25(16)23-18/h3,5,7-8,10,12,15,20H,4,6,9,11,13H2,1-2H3
• InChIKey: NZVVWYZKZUCHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4996608
• LogD (pH = 7.4): 0.57890993
• Log P: 2.038999
• Molar Refractivity: 119.6573 cm^3
• Polarizability: 38.1399 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -0.9
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4