4-methyl-2-{1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase ID: 384329
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-5-2-7-17-18(15)24-19(23-17)16-6-3-11-25(13-16)20(27)21(8-9-21)14-26-12-4-10-22-26/h2,4-5,7,10,12,16H,3,6,8-9,11,13-14H2,1H3,(H,23,24)
• InChIKey: WRYDZOHPLVCJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-{1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.398275
• LogD (pH = 7.4): 2.7333326
• Log P: 2.74014
• Molar Refractivity: 114.6689 cm^3
• Polarizability: 40.978382 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.81
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4