N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-chloro-1H-pyrazole-3-carboxamide

• ChemBase ID: 646355
• Molecular Formular: C18H18ClN5O
• Molecular Mass: 355.82142
• Monoisotopic Mass: 355.1199879
• SMILES: c1(c(c[nH]n1)Cl)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1n[nH]cc1Cl)Cc1ccccc1
• InChI: InChI=1S/C18H18ClN5O/c1-24(12-13-6-3-2-4-7-13)17-14(8-5-9-20-17)10-21-18(25)16-15(19)11-22-23-16/h2-9,11H,10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: GYMXVTMHFJPFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-chloro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-chloro-1H-pyrazole-3-carboxamide
• Synonyms: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-4-chloro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.6

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.216189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5868607
• LogD (pH = 7.4): 3.2455297
• Log P: 3.2754164
• Molar Refractivity: 99.9637 cm^3
• Polarizability: 36.850414 Å^3
• Polar Surface Area: 73.91 Å^2