1-(cyclopropylmethyl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 353606
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)20-15-26(12-6-11-25(20)14-17-9-10-17)22(27)19-13-23-24-21(19)18-7-4-3-5-8-18/h3-5,7-8,13,16-17,20H,6,9-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: QYYRGUPDQUICIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-4-(3-phenyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(cyclopropylmethyl)-2-isopropyl-4-(3-phenyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(cyclopropylmethyl)-2-isopropyl-4-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.828025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20480452
• LogD (pH = 7.4): 1.456751
• Log P: 3.4030557
• Molar Refractivity: 109.6533 cm^3
• Polarizability: 43.118866 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.54
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5