N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase ID: 722190
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(ncc(c1)NC(=O)c1cc(CN2CC=CCC2)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C19H23N5O2/c1-20-18(25)14-24-13-17(11-21-24)22-19(26)16-7-5-6-15(10-16)12-23-8-3-2-4-9-23/h2-3,5-7,10-11,13H,4,8-9,12,14H2,1H3,(H,20,25)(H,22,26)
• InChIKey: XZBIKKMYKRBJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}benzamide
• Synonyms: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1900408
• LogD (pH = 7.4): 0.5099061
• Log P: 0.97345614
• Molar Refractivity: 114.9457 cm^3
• Polarizability: 38.08205 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.27
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6