N-[2-(pyridin-3-yloxy)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 769789
• Molecular Formular: C21H25N7O2
• Molecular Mass: 407.4689
• Monoisotopic Mass: 407.20697308
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N7O2/c1-16(30-19-7-4-9-22-12-19)11-23-21(29)15-28-20(24-25-26-28)14-27-10-8-17-5-2-3-6-18(17)13-27/h2-7,9,12,16H,8,10-11,13-15H2,1H3,(H,23,29)
• InChIKey: QLMMCSJZYBGBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-3-yloxy)propyl]-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(pyridin-3-yloxy)propyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(3-pyridinyloxy)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679848
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.4391265
• LogD (pH = 7.4): 0.8612933
• Log P: 0.8693055
• Molar Refractivity: 124.9441 cm^3
• Polarizability: 42.87447 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.95
• LOG S: -2.95
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 8