1-(cyclopropylmethyl)-4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 601635
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c[nH]nc1c1cccc(c1)F)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)20-14-27(10-4-9-26(20)13-16-7-8-16)22(28)19-12-24-25-21(19)17-5-3-6-18(23)11-17/h3,5-6,11-12,15-16,20H,4,7-10,13-14H2,1-2H3,(H,24,25)
• InChIKey: FLHNORAWRGIYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.590721
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34756392
• LogD (pH = 7.4): 1.5995634
• Log P: 3.501419
• Molar Refractivity: 109.8697 cm^3
• Polarizability: 42.741802 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: 3.14
• LOG S: -4.68
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5