N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-chloro-1H-pyrazole-3-carboxamide

• ChemBase ID: 366738
• Molecular Formular: C12H18ClN5O
• Molecular Mass: 283.75722
• Monoisotopic Mass: 283.1199879
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(c[nH]n1)Cl
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C12H18ClN5O/c1-17-2-3-18-6-8(4-9(18)7-17)15-12(19)11-10(13)5-14-16-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,16)(H,15,19)/t8-,9-/m0/s1
• InChIKey: DQCFUSWFEYTJMW-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-chloro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-chloro-1H-pyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.226772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6800787
• LogD (pH = 7.4): -0.9330008
• Log P: -0.07370523
• Molar Refractivity: 74.4593 cm^3
• Polarizability: 28.276478 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.66
• LOG S: -1.16
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2