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

• ChemBase ID: 343412
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-4-2-5-17-18(15)24-19(23-17)16-6-12-25(13-7-16)20(27)21(8-9-21)14-26-11-3-10-22-26/h2-5,10-11,16H,6-9,12-14H2,1H3,(H,23,24)
• InChIKey: AFBBUELNOQFMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2286527
• LogD (pH = 7.4): 2.577008
• Log P: 2.5842326
• Molar Refractivity: 114.8229 cm^3
• Polarizability: 40.978455 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: 2.24
• LOG S: -3.76
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4