5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 490078
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1cnccn1
• InChI: InChI=1S/C19H19N7O/c1-13(8-14-10-20-6-7-21-14)23-19(27)17-9-15(24-25-17)11-26-12-22-16-4-2-3-5-18(16)26/h2-7,9-10,12-13H,8,11H2,1H3,(H,23,27)(H,24,25)
• InChIKey: YICHYOMDZQITSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.609885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6309492
• LogD (pH = 7.4): 0.88548034
• Log P: 0.9161929
• Molar Refractivity: 100.5406 cm^3
• Polarizability: 38.971184 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -4.65
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 6