N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 639423
• Molecular Formular: C21H28N8O
• Molecular Mass: 408.50002
• Monoisotopic Mass: 408.23860756
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)Cn1nnnc1CN1CCc2c(C1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H28N8O/c1-15-19(16(2)23-22-15)9-10-27(3)21(30)14-29-20(24-25-26-29)13-28-11-8-17-6-4-5-7-18(17)12-28/h4-7H,8-14H2,1-3H3,(H,22,23)
• InChIKey: MQJACNKZWVVPIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186696
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.53253275
• LogD (pH = 7.4): 0.8911655
• Log P: 0.8982792
• Molar Refractivity: 129.8229 cm^3
• Polarizability: 43.42288 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.24
• LOG S: -3.54
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7