4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine

• ChemBase ID: 402680
• Molecular Formular: C18H26N10
• Molecular Mass: 382.46604
• Monoisotopic Mass: 382.23419088
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCn1nnnc1)C1CC1)Cn1nccc1
• Canonical SMILES: C(Cn1cnnn1)CN1CCC(CC1)c1nnc(n1C1CC1)Cn1cccn1
• InChI: InChI=1S/C18H26N10/c1-7-20-26(9-1)13-17-21-22-18(28(17)16-3-4-16)15-5-11-25(12-6-15)8-2-10-27-14-19-23-24-27/h1,7,9,14-16H,2-6,8,10-13H2
• InChIKey: INIRYPODJSMGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidine
• Synonyms: 4-[4-cyclopropyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[3-(1H-tetrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -3.5584233
• LogD (pH = 7.4): -1.9809285
• Log P: -0.3400986
• Molar Refractivity: 130.7779 cm^3
• Polarizability: 39.224136 Å^3
• Polar Surface Area: 95.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.02
• LOG S: -2.31
• Polar Surface Area: 95.37 Å^2
• Rotatable Bonds: 8