5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 736513
• Molecular Formular: C19H19N7O2
• Molecular Mass: 377.39986
• Monoisotopic Mass: 377.16002288
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1nc(on1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C19H19N7O2/c1-25(10-17-21-18(28-24-17)12-6-7-12)19(27)15-8-13(22-23-15)9-26-11-20-14-4-2-3-5-16(14)26/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: VAZLXOKHCPNQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.482256
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6957989
• LogD (pH = 7.4): 1.9805262
• Log P: 1.9898362
• Molar Refractivity: 103.1218 cm^3
• Polarizability: 38.774967 Å^3
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.97
• LOG S: -2.43
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 6