1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 707445
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)C
• InChI: InChI=1S/C21H29N5O/c1-23(2)18-9-12-25(16-18)21(27)20-13-19-15-24(10-6-11-26(19)22-20)14-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14-16H2,1-2H3
• InChIKey: DCOMEBLMVCUXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{5-benzyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-[(5-benzyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.2041776
• LogD (pH = 7.4): -0.08628582
• Log P: 1.5261009
• Molar Refractivity: 119.9761 cm^3
• Polarizability: 41.34006 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -3.21
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4