1-({2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenyl}methyl)-1H-pyrazole

• ChemBase ID: 327711
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1(nccc1)Cc1c(CN2C[C@H]3N(CCC2)CCC3)cccc1
• Canonical SMILES: C1CN(C[C@H]2N(C1)CCC2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H26N4/c1-2-7-18(15-23-13-4-9-20-23)17(6-1)14-21-10-5-12-22-11-3-8-19(22)16-21/h1-2,4,6-7,9,13,19H,3,5,8,10-12,14-16H2/t19-/m0/s1
• InChIKey: BZVPFKVLHPSTDB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenyl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenyl}methyl)pyrazole
• Synonyms: (9aS)-2-[2-(1H-pyrazol-1-ylmethyl)benzyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1149068
• LogD (pH = 7.4): -0.6299728
• Log P: 2.4396195
• Molar Refractivity: 106.2434 cm^3
• Polarizability: 36.681602 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.42
• LOG S: -2.53
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4