N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 766241
• Molecular Formular: C24H29N5O
• Molecular Mass: 403.51996
• Monoisotopic Mass: 403.23721057
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1cc[nH]n1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H29N5O/c1-19-5-2-3-7-22(19)18-28-13-9-20(10-14-28)16-29(17-21-6-4-11-25-15-21)24(30)23-8-12-26-27-23/h2-8,11-12,15,20H,9-10,13-14,16-18H2,1H3,(H,26,27)
• InChIKey: APROORHXADXGIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.330721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17131074
• LogD (pH = 7.4): 1.3837206
• Log P: 2.9522028
• Molar Refractivity: 120.6238 cm^3
• Polarizability: 45.562305 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.02
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7