5-phenyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 488834
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: n12c(nc(cc1NCc1n3c(nn1)CCCCC3)c1ccccc1)ccn2
• Canonical SMILES: c1ccc(cc1)c1cc(NCc2nnc3n2CCCCC3)n2c(n1)ccn2
• InChI: InChI=1S/C20H21N7/c1-3-7-15(8-4-1)16-13-19(27-17(23-16)10-11-22-27)21-14-20-25-24-18-9-5-2-6-12-26(18)20/h1,3-4,7-8,10-11,13,21H,2,5-6,9,12,14H2
• InChIKey: JTVYMMMHONLWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-phenyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-phenyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4292943
• LogD (pH = 7.4): 2.429711
• Log P: 2.4297163
• Molar Refractivity: 116.5302 cm^3
• Polarizability: 40.16395 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.06
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 4