2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase ID: 539549
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: C(=O)(c1c(cc(n2nnnc2)cc1)O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1ccc(cc1O)n1cnnn1)C
• InChI: InChI=1S/C20H28N6O2/c1-14(2)18-12-25(9-3-8-24(18)11-15-4-5-15)20(28)17-7-6-16(10-19(17)27)26-13-21-22-23-26/h6-7,10,13-15,18,27H,3-5,8-9,11-12H2,1-2H3
• InChIKey: BHAJMMQAWHZWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC Traditional name: 2-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• Synonyms: 2-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8620634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5519901
• LogD (pH = 7.4): 0.9283696
• Log P: 1.3935394
• Molar Refractivity: 110.1175 cm^3
• Polarizability: 41.274544 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -3.02
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5