N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 336659
• Molecular Formular: C22H26ClN5O
• Molecular Mass: 411.92774
• Monoisotopic Mass: 411.18258816
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1nn2c(c1)nccc2)C
• InChI: InChI=1S/C22H26ClN5O/c1-26(22(29)20-14-21-24-10-3-12-28(21)25-20)15-18-4-2-11-27(16-18)13-9-17-5-7-19(23)8-6-17/h3,5-8,10,12,14,18H,2,4,9,11,13,15-16H2,1H3
• InChIKey: DGBVGTAJULVXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2787458
• LogD (pH = 7.4): 1.8690721
• Log P: 3.482958
• Molar Refractivity: 126.6161 cm^3
• Polarizability: 43.982063 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -4.16
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 6