2-methoxy-N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

• ChemBase ID: 866135
• Molecular Formular: C19H30N6O2
• Molecular Mass: 374.4805
• Monoisotopic Mass: 374.24302423
• SMILES: c1(c(nn(c1)CCC)C)CN1Cc2n(nc(c2)CNC(=O)COC)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCn2c(C1)cc(n2)CNC(=O)COC)C
• InChI: InChI=1S/C19H30N6O2/c1-4-6-24-12-16(15(2)21-24)11-23-7-5-8-25-18(13-23)9-17(22-25)10-20-19(26)14-27-3/h9,12H,4-8,10-11,13-14H2,1-3H3,(H,20,26)
• InChIKey: KWWCRJXFIAKYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• IUPAC Traditional name: 2-methoxy-N-({5-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide
• Synonyms: 2-methoxy-N-({5-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866944
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6984581
• LogD (pH = 7.4): -0.119305395
• Log P: 0.16593765
• Molar Refractivity: 127.5065 cm^3
• Polarizability: 39.945415 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.72
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8