methyl 4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 536577
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(c(CN2CCN(Cc3ccncc3)CCC2)c[nH]n1)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H23N5O2/c1-24-17(23)16-15(11-19-20-16)13-22-8-2-7-21(9-10-22)12-14-3-5-18-6-4-14/h3-6,11H,2,7-10,12-13H2,1H3,(H,19,20)
• InChIKey: OBFYOPXHFZSRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[4-(4-pyridinylmethyl)-1,4-diazepan-1-yl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.98112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9603068
• LogD (pH = 7.4): -0.18623716
• Log P: 0.6880533
• Molar Refractivity: 93.3126 cm^3
• Polarizability: 35.479576 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.46
• LOG S: 0.48
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 6