2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 341299
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H22N8O/c28-19(17-11-20-22-18(17)27-13-21-23-24-27)25-9-6-16(7-10-25)26-8-5-14-3-1-2-4-15(14)12-26/h1-4,11,13,16H,5-10,12H2,(H,20,22)
• InChIKey: FKRVDQGIYNLHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-{1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.997634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1064563
• LogD (pH = 7.4): -0.441216
• Log P: 0.99847186
• Molar Refractivity: 109.2389 cm^3
• Polarizability: 38.987675 Å^3
• Polar Surface Area: 95.83 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -3.41
• Polar Surface Area: 95.83 Å^2