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

• ChemBase ID: 353585
• Molecular Formular: C23H26N8O
• Molecular Mass: 430.50554
• Monoisotopic Mass: 430.22295749
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1nnnc1CN1CCc2c(C1)cccc2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C23H26N8O/c32-23(24-11-5-12-30-21-9-4-3-7-19(21)14-25-30)17-31-22(26-27-28-31)16-29-13-10-18-6-1-2-8-20(18)15-29/h1-4,6-9,14H,5,10-13,15-17H2,(H,24,32)
• InChIKey: VYLSCABQJUQJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.972401
• LogD (pH = 7.4): 1.3277007
• Log P: 1.3347719
• Molar Refractivity: 146.3155 cm^3
• Polarizability: 47.387054 Å^3
• Polar Surface Area: 93.76 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: 2.54
• LOG S: -4.31
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 8