N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase ID: 691660
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(c(NCc2cnccc2)ccc1)C)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H25N5O/c1-14-18(21(27)23-11-9-19-15(2)25-26-16(19)3)7-4-8-20(14)24-13-17-6-5-10-22-12-17/h4-8,10,12,24H,9,11,13H2,1-3H3,(H,23,27)(H,25,26)
• InChIKey: OZNBTQGJVKCVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995417
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1111274
• LogD (pH = 7.4): 2.187731
• Log P: 2.1888123
• Molar Refractivity: 110.52 cm^3
• Polarizability: 40.20552 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.22
• LOG S: -1.59
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7