N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

• ChemBase ID: 661285
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(CNC(=O)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1CCN(C1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-12-4-3-5-15(8-12)18(24)20-9-14-6-7-23(10-14)11-16-17(19)13(2)21-22-16/h3-5,8,14H,6-7,9-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: AABHHAZMPWWPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• IUPAC Traditional name: N-({1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide
• Synonyms: N-({1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8159619
• LogD (pH = 7.4): 2.1827056
• Log P: 2.3294516
• Molar Refractivity: 98.2174 cm^3
• Polarizability: 36.841713 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -4.03
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5