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

• ChemBase ID: 844384
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C20H24FN5O/c1-25(13-17-10-14-9-15(21)3-5-19(14)23-17)20(27)6-4-16-11-18-12-22-7-2-8-26(18)24-16/h3,5,9-11,22-23H,2,4,6-8,12-13H2,1H3
• InChIKey: UIGMULPWRNRODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6453648
• LogD (pH = 7.4): -0.023938734
• Log P: 1.2504712
• Molar Refractivity: 113.8767 cm^3
• Polarizability: 40.073605 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.79
• LOG S: -2.57
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5