1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 650541
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(nc(cs1)CO)N1CC(CN(Cc2cc(n[nH]2)C2CC2)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CCN(CC(C1)O)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H23N5O2S/c22-9-13-10-24-16(17-13)21-4-3-20(7-14(23)8-21)6-12-5-15(19-18-12)11-1-2-11/h5,10-11,14,22-23H,1-4,6-9H2,(H,18,19)
• InChIKey: FFNATZZANOQFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.769978
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.41420612
• LogD (pH = 7.4): 0.73524696
• Log P: 0.81506383
• Molar Refractivity: 93.6428 cm^3
• Polarizability: 35.33674 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.89
• LOG S: 0.02
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5