N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 433962
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2(CCNC2)O)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1(O)CNCC1
• InChI: InChI=1S/C16H20N4O2/c21-15(18-12-16(22)5-7-17-11-16)14-4-1-3-13(9-14)10-20-8-2-6-19-20/h1-4,6,8-9,17,22H,5,7,10-12H2,(H,18,21)
• InChIKey: CFOXLNABRANULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.950537
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2160943
• LogD (pH = 7.4): -2.809021
• Log P: 0.017360503
• Molar Refractivity: 95.022 cm^3
• Polarizability: 31.95375 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -2.2
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5