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

• ChemBase ID: 617649
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC1c2c(cc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)CCCC2NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-18-7-8-19-15(12-18)4-2-5-20(19)23-21(26)9-6-16-13-17-14-22-10-3-11-25(17)24-16/h7-8,12-13,20,22H,2-6,9-11,14H2,1H3,(H,23,26)
• InChIKey: ZIADKEKRFGRSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.304958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1993843
• LogD (pH = 7.4): 0.42204165
• Log P: 1.6964518
• Molar Refractivity: 116.4446 cm^3
• Polarizability: 40.615696 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.09
• LOG S: -3.67
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5