N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 689136
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N(Cc1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)c1ccccc1)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C19H24N8O/c1-25(12-16-11-17(21-20-16)15-7-3-2-4-8-15)19(28)14-27-18(22-23-24-27)13-26-9-5-6-10-26/h2-4,7-8,11H,5-6,9-10,12-14H2,1H3,(H,20,21)
• InChIKey: BABFMGJSIFHMCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.514285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32730266
• LogD (pH = 7.4): 0.5326793
• Log P: 0.5688207
• Molar Refractivity: 119.437 cm^3
• Polarizability: 41.309425 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: 1.32
• LOG S: -2.84
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7