1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

• ChemBase ID: 355922
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c26-21(20-14-19(22-23-20)15-6-7-15)25-9-3-8-24(10-11-25)18-12-16-4-1-2-5-17(16)13-18/h1-2,4-5,14-15,18H,3,6-13H2,(H,22,23)
• InChIKey: UHYSOMIJLVVAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.72221
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3920858
• LogD (pH = 7.4): 1.3660264
• Log P: 2.237447
• Molar Refractivity: 103.7483 cm^3
• Polarizability: 38.930195 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.42
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3