{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine

• ChemBase ID: 794685
• Molecular Formular: C19H24N8S
• Molecular Mass: 396.51246
• Monoisotopic Mass: 396.18446381
• SMILES: c1(n(nnn1)C)SCCNCc1cc(c2cc(N3CCCC3)cnn2)ccc1
• Canonical SMILES: Cn1nnnc1SCCNCc1cccc(c1)c1nncc(c1)N1CCCC1
• InChI: InChI=1S/C19H24N8S/c1-26-19(23-24-25-26)28-10-7-20-13-15-5-4-6-16(11-15)18-12-17(14-21-22-18)27-8-2-3-9-27/h4-6,11-12,14,20H,2-3,7-10,13H2,1H3
• InChIKey: CSUPZEYECPRAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine
• IUPAC Traditional name: {2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}({3-[5-(pyrrolidin-1-yl)pyridazin-3-yl]phenyl}methyl)amine
• Synonyms: 2-[(1-methyl-1H-tetrazol-5-yl)thio]-N-{3-[5-(1-pyrrolidinyl)-3-pyridazinyl]benzyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4762169
• LogD (pH = 7.4): 0.41256496
• Log P: 2.1150377
• Molar Refractivity: 127.7472 cm^3
• Polarizability: 43.808826 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.61
• LOG S: -3.31
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 8