N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 327459
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C17H22N6O/c1-12-19-14-6-4-5-7-16(14)23(12)11-13-10-15(21-20-13)17(24)18-8-9-22(2)3/h4-7,10H,8-9,11H2,1-3H3,(H,18,24)(H,20,21)
• InChIKey: TXPJRMRWRQMBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.650512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.506936
• LogD (pH = 7.4): -0.13024865
• Log P: 0.4777108
• Molar Refractivity: 94.1056 cm^3
• Polarizability: 36.301197 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -2.92
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6