1-({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 313310
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H26N6O/c1-15-6-4-5-9-27(15)17-12-25(13-17)21(28)19-10-16(23-24-19)11-26-14-22-18-7-2-3-8-20(18)26/h2-3,7-8,10,14-15,17H,4-6,9,11-13H2,1H3,(H,23,24)
• InChIKey: NVBWEDCPEJYHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-({5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• Synonyms: 1-[(3-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazol-5-yl)methyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.495157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1429106
• LogD (pH = 7.4): 1.8274598
• Log P: 2.1511621
• Molar Refractivity: 108.8236 cm^3
• Polarizability: 42.291203 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.55
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4