methyl({[3-methyl-1-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}ethyl)-1H-pyrazol-4-yl]methyl})(prop-2-yn-1-yl)amine

• ChemBase ID: 731759
• Molecular Formular: C18H29N5
• Molecular Mass: 315.45636
• Monoisotopic Mass: 315.24229595
• SMILES: c1(c(nn(c1)CCN1CC2N(CC1)CCC2)C)CN(CC#C)C
• Canonical SMILES: C#CCN(Cc1cn(nc1C)CCN1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C18H29N5/c1-4-7-20(3)13-17-14-23(19-16(17)2)12-10-21-9-11-22-8-5-6-18(22)15-21/h1,14,18H,5-13,15H2,2-3H3
• InChIKey: OPXACGGJXUAWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-methyl-1-(2-{octahydropyrrolo[1,2-a]piperazin-2-yl}ethyl)-1H-pyrazol-4-yl]methyl})(prop-2-yn-1-yl)amine
• IUPAC Traditional name: {[1-(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}ethyl)-3-methylpyrazol-4-yl]methyl}(methyl)prop-2-yn-1-ylamine
• Synonyms: ({1-[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)ethyl]-3-methyl-1H-pyrazol-4-yl}methyl)methyl(prop-2-yn-1-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.1520762
• LogD (pH = 7.4): -1.481588
• Log P: 1.0332845
• Molar Refractivity: 106.9562 cm^3
• Polarizability: 36.627346 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -2.0
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 7