1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 415331
• Molecular Formular: C23H29N5
• Molecular Mass: 375.50986
• Monoisotopic Mass: 375.24229595
• SMILES: n1(ncc(c1)CN1CCN(Cc2cnccc2)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc(c1)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N5/c1-19-6-7-23(13-20(19)2)28-18-22(15-25-28)17-27-10-4-9-26(11-12-27)16-21-5-3-8-24-14-21/h3,5-8,13-15,18H,4,9-12,16-17H2,1-2H3
• InChIKey: FUYGGNOUZDZPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46563184
• LogD (pH = 7.4): 2.2396016
• Log P: 3.4411838
• Molar Refractivity: 116.416 cm^3
• Polarizability: 44.891613 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -1.75
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5