1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 482366
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: c1([nH]nc(c1)CN1CCN(Cc2ccncc2)CCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCCN(CC1)Cc1ccncc1)(C)C
• InChI: InChI=1S/C19H29N5/c1-19(2,3)18-13-17(21-22-18)15-24-10-4-9-23(11-12-24)14-16-5-7-20-8-6-16/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,21,22)
• InChIKey: RQDCYGZJQADOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6148158
• LogD (pH = 7.4): 1.1612443
• Log P: 2.179236
• Molar Refractivity: 99.6805 cm^3
• Polarizability: 38.34204 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -0.52
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5