4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase ID: 606688
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(C(=O)N2C[C@H]3N(CCC2)CCC3)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C19H24N4O2/c1-25-16-7-2-5-14(11-16)18-17(12-20-21-18)19(24)23-10-4-9-22-8-3-6-15(22)13-23/h2,5,7,11-12,15H,3-4,6,8-10,13H2,1H3,(H,20,21)/t15-/m0/s1
• InChIKey: YQTUEJDQZYVACC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3-(3-methoxyphenyl)-1H-pyrazole
• Synonyms: (9aS)-2-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.664979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5999025
• LogD (pH = 7.4): -0.4591013
• Log P: 1.5511177
• Molar Refractivity: 97.9713 cm^3
• Polarizability: 38.244778 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.74
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3