{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine

• ChemBase ID: 839274
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1cc(Cn2nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C20H25N5O/c1-24(14-19-17-5-3-6-18(17)22-23-19)12-15-7-8-20(26-2)16(11-15)13-25-10-4-9-21-25/h4,7-11H,3,5-6,12-14H2,1-2H3,(H,22,23)
• InChIKey: SDDQRTJWAQXMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})methylamine
• Synonyms: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2275786
• LogD (pH = 7.4): 2.628874
• Log P: 2.7912128
• Molar Refractivity: 115.2704 cm^3
• Polarizability: 39.092655 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.92
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7