4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 742430
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1ccc(CN2C(Cn3nccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1Cn1cccn1)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H28N6O/c1-16-21(17(2)26(3)25-16)24-22(29)19-9-7-18(8-10-19)14-27-12-4-6-20(27)15-28-13-5-11-23-28/h5,7-11,13,20H,4,6,12,14-15H2,1-3H3,(H,24,29)
• InChIKey: KCTOKMNBKRTKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 4-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(trimethylpyrazol-4-yl)benzamide
• Synonyms: 4-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5777304
• LogD (pH = 7.4): 1.1231737
• Log P: 2.4604645
• Molar Refractivity: 138.9824 cm^3
• Polarizability: 43.19557 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.571611

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.9
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6