3-methyl-1-propyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 579338
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1n2c(nn1)CCCC2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1nnc2n1CCCC2)C
• InChI: InChI=1S/C15H22N6O/c1-3-7-20-10-12(11(2)19-20)15(22)16-9-14-18-17-13-6-4-5-8-21(13)14/h10H,3-9H2,1-2H3,(H,16,22)
• InChIKey: OIGXJFWKXGFOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2226351
• LogD (pH = 7.4): 0.2231461
• Log P: 0.22315307
• Molar Refractivity: 96.7449 cm^3
• Polarizability: 31.07123 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: 0.76
• LOG S: -2.05
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5