N-ethyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide

• ChemBase ID: 656350
• Molecular Formular: C19H32N8O
• Molecular Mass: 388.51038
• Monoisotopic Mass: 388.26990768
• SMILES: c1(n(nnn1)CCCC(=O)N(CCn1nccc1)CC)CN1CCC(CC1)C
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCC(CC1)C)CCn1cccn1
• InChI: InChI=1S/C19H32N8O/c1-3-25(14-15-26-10-5-9-20-26)19(28)6-4-11-27-18(21-22-23-27)16-24-12-7-17(2)8-13-24/h5,9-10,17H,3-4,6-8,11-16H2,1-2H3
• InChIKey: SHGZWRYOZCODMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide
• IUPAC Traditional name: N-ethyl-4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}-N-[2-(pyrazol-1-yl)ethyl]butanamide
• Synonyms: N-ethyl-4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.700917
• LogD (pH = 7.4): 0.6100821
• Log P: 0.7351158
• Molar Refractivity: 132.9905 cm^3
• Polarizability: 41.444523 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.98
• LOG S: -1.57
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 9