(2-{2-[1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase ID: 501458
• Molecular Formular: C18H27ClN6O
• Molecular Mass: 378.89958
• Monoisotopic Mass: 378.19348719
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C18H27ClN6O/c1-13-15(19)16(23(4)21-13)18(26)25-8-5-6-14(12-25)17-20-7-9-24(17)11-10-22(2)3/h7,9,14H,5-6,8,10-12H2,1-4H3
• InChIKey: SANBUWHGGAOSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-[1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{2-[1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• Synonyms: 2-(2-{1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4577653
• LogD (pH = 7.4): -0.5022701
• Log P: 1.0270392
• Molar Refractivity: 115.0605 cm^3
• Polarizability: 39.150963 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -2.35
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 5