1-(3-methylpyridin-4-yl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane

• ChemBase ID: 494408
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(C(=O)N2CCN(c3c(cncc3)C)CCC2)cn(nc1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)C(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)23-13-16(12-20-23)18(24)22-8-4-7-21(9-10-22)17-5-6-19-11-15(17)3/h5-6,11-14H,4,7-10H2,1-3H3
• InChIKey: APPQMFLJGMFMEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58195204
• LogD (pH = 7.4): 0.64216244
• Log P: 1.5664297
• Molar Refractivity: 107.2989 cm^3
• Polarizability: 35.49784 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.81
• LOG S: -2.28
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3