1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase ID: 700895
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c12n(nc(c1)C)CCCN(C2)C(=O)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13-11-14-12-22(9-4-10-23(14)21-13)18(24)8-7-17-15-5-2-3-6-16(15)19-20-17/h11H,2-10,12H2,1H3,(H,19,20)
• InChIKey: HYNPXXGOTZGQFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC Traditional name: 1-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• Synonyms: 2-methyl-5-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.967259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1808902
• LogD (pH = 7.4): 1.1825384
• Log P: 1.1825594
• Molar Refractivity: 105.2409 cm^3
• Polarizability: 35.153664 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.01
• LOG S: -2.91
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3