methyl({2-[4-(propan-2-yl)phenoxy]ethyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase ID: 508925
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1n2c(cc1CN(CCOc1ccc(cc1)C(C)C)C)CNCCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCCC2)CCOc1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H30N4O/c1-16(2)17-5-7-20(8-6-17)25-12-11-23(3)15-18-13-19-14-21-9-4-10-24(19)22-18/h5-8,13,16,21H,4,9-12,14-15H2,1-3H3
• InChIKey: PZDRQKCUTODZLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({2-[4-(propan-2-yl)phenoxy]ethyl}){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC Traditional name: [2-(4-isopropylphenoxy)ethyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• Synonyms: 2-(4-isopropylphenoxy)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7004567
• LogD (pH = 7.4): 1.2802879
• Log P: 2.6798182
• Molar Refractivity: 113.7468 cm^3
• Polarizability: 39.834747 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -3.07
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 7