{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase ID: 726171
• Molecular Formular: C12H18N6
• Molecular Mass: 246.31152
• Monoisotopic Mass: 246.15929461
• SMILES: n1[nH]c2c(c1CNC(Cn1ncnc1)C)CCC2
• Canonical SMILES: CC(Cn1cncn1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C12H18N6/c1-9(6-18-8-13-7-15-18)14-5-12-10-3-2-4-11(10)16-17-12/h7-9,14H,2-6H2,1H3,(H,16,17)
• InChIKey: RRIAECBVNBIMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• Synonyms: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5983683
• LogD (pH = 7.4): 0.11035154
• Log P: 0.648666
• Molar Refractivity: 81.9692 cm^3
• Polarizability: 26.115414 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -1.55
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5