4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide

• ChemBase ID: 865859
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2n3c(nn2)CCCCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C21H26N6O/c1-15-12-16(2)27(25-15)14-17-7-9-18(10-8-17)21(28)22-13-20-24-23-19-6-4-3-5-11-26(19)20/h7-10,12H,3-6,11,13-14H2,1-2H3,(H,22,28)
• InChIKey: RKPNTULHAIEPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897495
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7092748
• LogD (pH = 7.4): 1.712386
• Log P: 1.7124258
• Molar Refractivity: 121.8356 cm^3
• Polarizability: 40.541416 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -3.59
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5