N-(1-cycloheptylpiperidin-3-yl)-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 346454
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1F)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C22H29FN4O/c23-20-12-6-5-11-18(20)21-19(14-24-26-21)22(28)25-16-8-7-13-27(15-16)17-9-3-1-2-4-10-17/h5-6,11-12,14,16-17H,1-4,7-10,13,15H2,(H,24,26)(H,25,28)
• InChIKey: MNVRVAWCWKXZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cycloheptylpiperidin-3-yl)-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(1-cycloheptylpiperidin-3-yl)-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.402442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88715273
• LogD (pH = 7.4): 2.1841571
• Log P: 3.0537188
• Molar Refractivity: 109.5466 cm^3
• Polarizability: 42.747887 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.98
• LOG S: -5.53
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4