1-ethyl-5-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 328585
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1n2c(nn1)CCCCC2)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nnc2n1CCCCC2)C(=O)O
• InChI: InChI=1S/C18H26N6O2/c1-2-24-14-8-7-12(10-13(14)17(22-24)18(25)26)19-11-16-21-20-15-6-4-3-5-9-23(15)16/h12,19H,2-11H2,1H3,(H,25,26)
• InChIKey: AALVWYFJNIFUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0799673
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3338797
• LogD (pH = 7.4): -1.439493
• Log P: -1.3357708
• Molar Refractivity: 110.7548 cm^3
• Polarizability: 36.82525 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.77
• LOG S: -2.47
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 5