4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanamide

• ChemBase ID: 731114
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H30N4O/c1-16-12-17(2)25(22-16)11-7-10-21(26)24(4)15-20-13-18-8-5-6-9-19(18)14-23(20)3/h5-6,8-9,12,20H,7,10-11,13-15H2,1-4H3
• InChIKey: JYXRTSWXDJLHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]butanamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]butanamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.11688299
• LogD (pH = 7.4): 1.6290812
• Log P: 2.2188773
• Molar Refractivity: 117.4687 cm^3
• Polarizability: 40.67593 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.55
• LOG S: -3.96
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6