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

• ChemBase ID: 445345
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cn1cncc1
• InChI: InChI=1S/C19H21N7O/c1-2-14(10-25-8-7-20-12-25)22-19(27)17-9-15(23-24-17)11-26-13-21-16-5-3-4-6-18(16)26/h3-9,12-14H,2,10-11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PVXLUBINDSKRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(imidazol-1-yl)butan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.603928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9214511
• LogD (pH = 7.4): 1.6442127
• Log P: 1.6285831
• Molar Refractivity: 102.5291 cm^3
• Polarizability: 39.420765 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.34
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7