{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 710171
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C16H23N5/c1-21(10-16-12-6-4-8-14(12)18-20-16)9-15-11-5-2-3-7-13(11)17-19-15/h2-10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: XBXMEBZYXHDRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9623712
• LogD (pH = 7.4): 2.3891916
• Log P: 2.3985546
• Molar Refractivity: 85.9701 cm^3
• Polarizability: 31.701185 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.61
• LOG S: -2.95
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4