N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 731525
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)[nH]nc2c1CCCC2
• Canonical SMILES: CN(C(=O)c1[nH]nc2c1CCCC2)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN4O/c1-25(21(27)20-17-9-3-5-11-19(17)23-24-20)16-8-6-12-26(14-16)13-15-7-2-4-10-18(15)22/h2,4,7,10,16H,3,5-6,8-9,11-14H2,1H3,(H,23,24)
• InChIKey: FZQLALNCRDKWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.331072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3774523
• LogD (pH = 7.4): 2.92043
• Log P: 3.1729777
• Molar Refractivity: 105.6124 cm^3
• Polarizability: 39.39869 Å^3
• Polar Surface Area: 52.23 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: 3.55
• LOG S: -4.14
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4