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

• ChemBase ID: 697856
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1n2c(nn1)CCCC2)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1nnc2n1CCCC2)C(=O)O
• InChI: InChI=1S/C18H26N6O2/c1-2-8-24-14-7-6-12(10-13(14)17(22-24)18(25)26)19-11-16-21-20-15-5-3-4-9-23(15)16/h12,19H,2-11H2,1H3,(H,25,26)
• InChIKey: SWKRYXKEULHWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.079917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2559257
• LogD (pH = 7.4): -1.3615689
• Log P: -1.2578161
• Molar Refractivity: 110.6778 cm^3
• Polarizability: 36.825233 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.74
• LOG S: -2.44
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 6