3-(3-methoxyphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 552368
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C18H19N5O2/c1-12(8-14-10-19-6-7-20-14)22-18(24)16-11-21-23-17(16)13-4-3-5-15(9-13)25-2/h3-7,9-12H,8H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: HUQPRPJVPWZGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.740678
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2512856
• LogD (pH = 7.4): 1.2493753
• Log P: 1.2513385
• Molar Refractivity: 93.8427 cm^3
• Polarizability: 36.76508 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.62
• LOG S: -2.19
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 6