dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine

• ChemBase ID: 500636
• Molecular Formular: C21H26N4S
• Molecular Mass: 366.52294
• Monoisotopic Mass: 366.18781785
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4S/c1-23(2)14-18-13-19-15-24(11-6-12-25(19)22-18)16-20-9-10-21(26-20)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14-16H2,1-2H3
• InChIKey: PXZXHWDXLIFINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC Traditional name: dimethyl({5-[(5-phenylthiophen-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{5-[(5-phenyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.26678666
• LogD (pH = 7.4): 2.7045429
• Log P: 3.4550931
• Molar Refractivity: 120.7213 cm^3
• Polarizability: 43.347225 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -3.33
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5