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

• ChemBase ID: 730970
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: c12n(nc(c1)CN(CCC)C)CCCN(C2)C(=O)CCc1n[nH]c(c1C)C
• Canonical SMILES: CCCN(Cc1nn2c(c1)CN(CCC2)C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C20H32N6O/c1-5-9-24(4)13-17-12-18-14-25(10-6-11-26(18)23-17)20(27)8-7-19-15(2)16(3)21-22-19/h12H,5-11,13-14H2,1-4H3,(H,21,22)
• InChIKey: NIPBLRZIUMEDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75945103
• LogD (pH = 7.4): 0.95414644
• Log P: 1.450023
• Molar Refractivity: 120.6197 cm^3
• Polarizability: 41.163715 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.38
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 7