1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepan-6-ol

• ChemBase ID: 362214
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(C(=O)N2CC(CN(c3ncccn3)CC2)O)cc(n[nH]1)C1CC1
• Canonical SMILES: OC1CN(CCN(C1)c1ncccn1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H20N6O2/c23-12-9-21(6-7-22(10-12)16-17-4-1-5-18-16)15(24)14-8-13(19-20-14)11-2-3-11/h1,4-5,8,11-12,23H,2-3,6-7,9-10H2,(H,19,20)
• InChIKey: WEJNSBYVDGHMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(pyrimidin-2-yl)-1,4-diazepan-6-ol
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-pyrimidin-2-yl-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.683939
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.26759976
• LogD (pH = 7.4): 0.26754564
• Log P: 0.26977026
• Molar Refractivity: 89.6068 cm^3
• Polarizability: 32.805996 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.68
• LOG S: -2.32
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3