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

• ChemBase ID: 769628
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H21N7O/c1-23-8-5-6-14(23)12-10-13(20-19-12)17(25)18-11-16-22-21-15-7-3-2-4-9-24(15)16/h5-6,8,10H,2-4,7,9,11H2,1H3,(H,18,25)(H,19,20)
• InChIKey: UBFJQIIAGUQHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70953226
• LogD (pH = 7.4): 0.70546144
• Log P: 0.7099832
• Molar Refractivity: 96.4405 cm^3
• Polarizability: 36.08403 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.02
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 4