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

• ChemBase ID: 634929
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(N(CC2CC2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1c[nH]nc1n1cnnn1)C
• InChI: InChI=1S/C17H26N8O/c1-12(2)15-10-24(7-3-6-23(15)9-13-4-5-13)17(26)14-8-18-20-16(14)25-11-19-21-22-25/h8,11-13,15H,3-7,9-10H2,1-2H3,(H,18,20)
• InChIKey: ZOGDPAMVOMYDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1874697
• LogD (pH = 7.4): -0.90651447
• Log P: 1.199031
• Molar Refractivity: 102.1375 cm^3
• Polarizability: 36.85857 Å^3
• Polar Surface Area: 95.83 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: 0.39
• LOG S: -2.15
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5