N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase ID: 502761
• Molecular Formular: C22H29N7OS
• Molecular Mass: 439.57696
• Monoisotopic Mass: 439.21542958
• SMILES: c1(n(nnn1)CCCC(=O)NCCc1nc(c(s1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCCn1nnnc1CN1CCc2c(C1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H29N7OS/c1-16-17(2)31-22(24-16)9-11-23-21(30)8-5-12-29-20(25-26-27-29)15-28-13-10-18-6-3-4-7-19(18)14-28/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,30)
• InChIKey: OXWMTMVSHSBLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC Traditional name: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]butanamide
• Synonyms: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.22149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5673708
• LogD (pH = 7.4): 1.8927984
• Log P: 2.0227034
• Molar Refractivity: 135.0796 cm^3
• Polarizability: 46.234848 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.15
• LOG S: -4.67
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 9