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

• ChemBase ID: 742366
• Molecular Formular: C20H25N7OS
• Molecular Mass: 411.5238
• Monoisotopic Mass: 411.18412946
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCCc1scnc1C
• InChI: InChI=1S/C20H25N7OS/c1-15-18(29-14-22-15)7-4-9-21-20(28)13-27-19(23-24-25-27)12-26-10-8-16-5-2-3-6-17(16)11-26/h2-3,5-6,14H,4,7-13H2,1H3,(H,21,28)
• InChIKey: RLPMBHQWLZTHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methyl-1,3-thiazol-5-yl)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-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• Synonyms: 2-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8291855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0439652
• LogD (pH = 7.4): 1.3995835
• Log P: 1.4066586
• Molar Refractivity: 125.8366 cm^3
• Polarizability: 42.64054 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.68
• LOG S: -3.66
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 8