1-(propan-2-yl)-4-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}-1,4-diazepane

• ChemBase ID: 845053
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: N1(c2cc(c3[nH]ncc3)ccc2)CCC(N2CCN(C(C)C)CCC2)CC1
• Canonical SMILES: CC(N1CCCN(CC1)C1CCN(CC1)c1cccc(c1)c1[nH]ncc1)C
• InChI: InChI=1S/C22H33N5/c1-18(2)25-11-4-12-26(16-15-25)20-8-13-27(14-9-20)21-6-3-5-19(17-21)22-7-10-23-24-22/h3,5-7,10,17-18,20H,4,8-9,11-16H2,1-2H3,(H,23,24)
• InChIKey: YKHBOXPKXNEMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-{1-[3-(1H-pyrazol-5-yl)phenyl]piperidin-4-yl}-1,4-diazepane
• IUPAC Traditional name: 1-isopropyl-4-{1-[3-(2H-pyrazol-3-yl)phenyl]piperidin-4-yl}-1,4-diazepane
• Synonyms: 1-isopropyl-4-{1-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.002974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3548961
• LogD (pH = 7.4): 0.07645941
• Log P: 2.6599686
• Molar Refractivity: 114.7217 cm^3
• Polarizability: 44.81925 Å^3
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.45
• Polar Surface Area: 38.4 Å^2
• Rotatable Bonds: 4