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

• ChemBase ID: 338769
• Molecular Formular: C22H29N7OS
• Molecular Mass: 439.57696
• Monoisotopic Mass: 439.21542958
• SMILES: c1(n(nnn1)CCCC(=O)N(CCc1c(ncs1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N7OS/c1-17-20(31-16-23-17)10-12-27(2)22(30)8-5-11-29-21(24-25-26-29)15-28-13-9-18-6-3-4-7-19(18)14-28/h3-4,6-7,16H,5,8-15H2,1-2H3
• InChIKey: ZJFHARBYYFGTHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.25694898
• LogD (pH = 7.4): 1.5815457
• Log P: 1.71144
• Molar Refractivity: 135.5431 cm^3
• Polarizability: 46.313118 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.0
• LOG S: -3.23
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 9