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

• ChemBase ID: 318678
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC1(CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H35N5O/c1-21(7-11-24(2)12-8-21)16-25-9-4-10-26-19(15-25)13-18(23-26)14-22-20(27)17-5-3-6-17/h13,17H,3-12,14-16H2,1-2H3,(H,22,27)
• InChIKey: VMZACUSVMOLLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268695
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.6990695
• LogD (pH = 7.4): -1.5655265
• Log P: 1.2667981
• Molar Refractivity: 120.3404 cm^3
• Polarizability: 42.272667 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.77
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 5