2-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 392254
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C(c2ncccc2)CCCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCCC1c1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-16(2)24-11-7-13-26-17(15-24)14-19(23-26)21(27)25-12-6-4-9-20(25)18-8-3-5-10-22-18/h3,5,8,10,14,16,20H,4,6-7,9,11-13,15H2,1-2H3
• InChIKey: FWJCKFDFVVOCPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 2-(1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidin-2-yl)pyridine
• Synonyms: 5-isopropyl-2-[(2-pyridin-2-ylpiperidin-1-yl)carbonyl]-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): 0.2138128
• LogD (pH = 7.4): 1.88121
• Log P: 2.2587593
• Molar Refractivity: 117.766 cm^3
• Polarizability: 40.754673 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -2.08
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3