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

• ChemBase ID: 858750
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H18N6OS/c1-2-13(18-19-7-8-26-18)21-17(25)15-9-12(22-23-15)10-24-11-20-14-5-3-4-6-16(14)24/h3-9,11,13H,2,10H2,1H3,(H,21,25)(H,22,23)
• InChIKey: PJYJFAGEMCVWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.577021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.154305
• LogD (pH = 7.4): 2.4071064
• Log P: 2.439724
• Molar Refractivity: 99.8117 cm^3
• Polarizability: 38.546383 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.02
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6