N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 561655
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCC3)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C16H23N5O/c1-4-8-21-11(2)13(9-17-21)16(22)20(3)10-15-12-6-5-7-14(12)18-19-15/h9H,4-8,10H2,1-3H3,(H,18,19)
• InChIKey: ZFWAQNGGBURCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,5-dimethyl-1-propylpyrazole-4-carboxamide
• Synonyms: N,5-dimethyl-1-propyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6597428
• LogD (pH = 7.4): 1.6598963
• Log P: 1.6598982
• Molar Refractivity: 98.946 cm^3
• Polarizability: 31.919806 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.52
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5