3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 685143
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: N(c1nccs1)C(=O)c1cc(CN2C(Cn3nccc3)CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCC1Cn1cccn1)Nc1nccs1
• InChI: InChI=1S/C19H21N5OS/c25-18(22-19-20-8-11-26-19)16-5-1-4-15(12-16)13-23-9-2-6-17(23)14-24-10-3-7-21-24/h1,3-5,7-8,10-12,17H,2,6,9,13-14H2,(H,20,22,25)
• InChIKey: ORTCZBUBGRRWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4119121
• LogD (pH = 7.4): 2.186072
• Log P: 3.0447156
• Molar Refractivity: 115.0195 cm^3
• Polarizability: 38.893745 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.98
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6