N-(2-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 564984
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C19H19N5O2/c1-13-4-2-5-14(10-13)17-16(12-23-24-17)19(26)22-9-8-21-18(25)15-6-3-7-20-11-15/h2-7,10-12H,8-9H2,1H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: WKSKUZUFCNALGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5514644
• LogD (pH = 7.4): 1.5553179
• Log P: 1.5566081
• Molar Refractivity: 99.4331 cm^3
• Polarizability: 37.898903 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.06
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6