N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine

• ChemBase ID: 542669
• Molecular Formular: C20H29N7
• Molecular Mass: 367.49116
• Monoisotopic Mass: 367.24844396
• SMILES: n1(nnc(n1)C)C12CC3(NCc4c(nn(c4)CC=C)C)CC(C1)CC(C2)C3
• Canonical SMILES: C=CCn1nc(c(c1)CNC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C)C
• InChI: InChI=1S/C20H29N7/c1-4-5-26-12-18(14(2)23-26)11-21-19-7-16-6-17(8-19)10-20(9-16,13-19)27-24-15(3)22-25-27/h4,12,16-17,21H,1,5-11,13H2,2-3H3
• InChIKey: KXYFUPVIINDMHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine
• IUPAC Traditional name: 3-(5-methyl-1,2,3,4-tetrazol-2-yl)-N-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}adamantan-1-amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-(5-methyl-2H-tetrazol-2-yl)adamantan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2505019
• LogD (pH = 7.4): -0.20486388
• Log P: 2.0585213
• Molar Refractivity: 128.8071 cm^3
• Polarizability: 40.10718 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -2.41
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6