{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase ID: 595990
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1n2c(cc1CN(Cc1n[nH]c3c1CCC3)C)CNCCC2
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H24N6/c1-21(11-16-14-4-2-5-15(14)18-19-16)10-12-8-13-9-17-6-3-7-22(13)20-12/h8,17H,2-7,9-11H2,1H3,(H,18,19)
• InChIKey: NIVHKGYTSDCSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC Traditional name: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• Synonyms: N-methyl-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.517046
• LogD (pH = 7.4): -0.59020627
• Log P: 0.6726675
• Molar Refractivity: 99.6943 cm^3
• Polarizability: 33.30196 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -0.85
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4