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

• ChemBase ID: 476383
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1nc(c[nH]1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H28N8O/c1-16-12-22-19(23-16)14-27(2)21(30)8-5-10-29-20(24-25-26-29)15-28-11-9-17-6-3-4-7-18(17)13-28/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: SWOZFJQJKOSVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4964057
• LogD (pH = 7.4): 0.437137
• Log P: 0.58624303
• Molar Refractivity: 127.967 cm^3
• Polarizability: 43.510757 Å^3
• Polar Surface Area: 95.83 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: 0.94
• LOG S: -3.36
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 8