N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 725670
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)c1cc2nc[nH]c2cc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccs1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C15H14N4OS/c20-15(10-1-4-12-13(7-10)18-9-17-12)19(11-2-3-11)8-14-16-5-6-21-14/h1,4-7,9,11H,2-3,8H2,(H,17,18)
• InChIKey: XFVIAKSRODXRNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.743645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.385737
• LogD (pH = 7.4): 1.4781199
• Log P: 1.4794933
• Molar Refractivity: 80.1995 cm^3
• Polarizability: 31.485508 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -4.18
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4