1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 489450
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(C(=O)N2CCN(Cc3cnccc3)CCC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c26-20(19-6-5-18(27-19)16-25-11-2-8-22-25)24-10-3-9-23(12-13-24)15-17-4-1-7-21-14-17/h1-2,4-8,11,14H,3,9-10,12-13,15-16H2
• InChIKey: AGCNBFQUJCXGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7007893
• LogD (pH = 7.4): 0.6695286
• Log P: 0.8176992
• Molar Refractivity: 114.0854 cm^3
• Polarizability: 38.745148 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.25
• LOG S: -2.09
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5