1-({5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 744089
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c12n(nc(c1)CN1CCC(CCn3nccc3)CC1)CCCN(C2)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H30N6/c1-22-8-3-10-25-19(16-22)14-18(21-25)15-23-11-4-17(5-12-23)6-13-24-9-2-7-20-24/h2,7,9,14,17H,3-6,8,10-13,15-16H2,1H3
• InChIKey: IPWLPHWPAVUITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-({5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 5-methyl-2-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.8346605
• LogD (pH = 7.4): -0.5983798
• Log P: 1.2387655
• Molar Refractivity: 124.2189 cm^3
• Polarizability: 38.9085 Å^3
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.57
• LOG S: -1.18
• Polar Surface Area: 42.12 Å^2
• Rotatable Bonds: 5