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

• ChemBase ID: 318048
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H30N6O/c28-20(16-27-19(23-24-25-27)15-26-13-7-8-14-26)22-17-21(11-5-2-6-12-21)18-9-3-1-4-10-18/h1,3-4,9-10H,2,5-8,11-17H2,(H,22,28)
• InChIKey: BBTJYKNHWOJXDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334109
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3977964
• LogD (pH = 7.4): 2.2577684
• Log P: 2.2938771
• Molar Refractivity: 121.9869 cm^3
• Polarizability: 42.043465 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -3.12
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7