N-(butan-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]cyclopentanamine

• ChemBase ID: 670323
• Molecular Formular: C17H31N3
• Molecular Mass: 277.44814
• Monoisotopic Mass: 277.25179801
• SMILES: n1n(c(cc1C)C)CCCN(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H31N3/c1-5-15(3)19(17-9-6-7-10-17)11-8-12-20-16(4)13-14(2)18-20/h13,15,17H,5-12H2,1-4H3
• InChIKey: VBXMEALEEPUNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]cyclopentanamine
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-(sec-butyl)cyclopentanamine
• Synonyms: N-(sec-butyl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.041382328
• LogD (pH = 7.4): 0.08249752
• Log P: 3.4612489
• Molar Refractivity: 97.6917 cm^3
• Polarizability: 33.495777 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.1
• LOG S: -3.71
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 7