1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 863641
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(C(=O)N2CCN(Cc3ccncc3)CCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N5O/c1-15(2)23-14-17(12-20-23)18(24)22-9-3-8-21(10-11-22)13-16-4-6-19-7-5-16/h4-7,12,14-15H,3,8-11,13H2,1-2H3
• InChIKey: JIFOCQOSUAIWRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1-isopropylpyrazole-4-carbonyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(4-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9057276
• LogD (pH = 7.4): 0.6360932
• Log P: 0.8863613
• Molar Refractivity: 106.3718 cm^3
• Polarizability: 35.95785 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.03
• LOG S: -1.57
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4