4-(dimethylamino)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide

• ChemBase ID: 850547
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(N(C)C)cc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-10-24-11-5-12-25-19(15-24)13-17(22-25)14-21-20(26)16-6-8-18(9-7-16)23(2)3/h6-9,13H,4-5,10-12,14-15H2,1-3H3,(H,21,26)
• InChIKey: OHDWHAJHNLGYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• IUPAC Traditional name: 4-(dimethylamino)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)benzamide
• Synonyms: 4-(dimethylamino)-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506229
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91769594
• LogD (pH = 7.4): 0.8239755
• Log P: 2.0185742
• Molar Refractivity: 118.0447 cm^3
• Polarizability: 39.826607 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.79
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6