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

• ChemBase ID: 475437
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCC(n1cncc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCC(n1cncc1)C
• InChI: InChI=1S/C19H21N7O/c1-14(25-9-8-20-12-25)6-7-21-19(27)17-10-15(23-24-17)11-26-13-22-16-4-2-3-5-18(16)26/h2-5,8-10,12-14H,6-7,11H2,1H3,(H,21,27)(H,23,24)
• InChIKey: CAXAXBSTBGGEFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.628886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4606743
• LogD (pH = 7.4): 1.1846362
• Log P: 1.171004
• Molar Refractivity: 102.8705 cm^3
• Polarizability: 39.42065 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: -0.1
• LOG S: -3.07
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7