(2R)-2-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}-4-methylpentanamide

• ChemBase ID: 825669
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N[C@@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C18H22N6O2/c1-11(2)7-14(17(19)25)21-18(26)15-8-12(22-23-15)9-24-10-20-13-5-3-4-6-16(13)24/h3-6,8,10-11,14H,7,9H2,1-2H3,(H2,19,25)(H,21,26)(H,22,23)/t14-/m1/s1
• InChIKey: FKEVLBUEPNTGIA-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[5-(1H-1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}-4-methylpentanamide
• IUPAC Traditional name: (2R)-2-{[5-(1,3-benzodiazol-1-ylmethyl)-1H-pyrazol-3-yl]formamido}-4-methylpentanamide
• Synonyms: N-[(1R)-1-(aminocarbonyl)-3-methylbutyl]-5-(1H-benzimidazol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.568002
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.100664
• LogD (pH = 7.4): 1.352758
• Log P: 1.38592
• Molar Refractivity: 97.7201 cm^3
• Polarizability: 37.909462 Å^3
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.49
• LOG S: -2.2
• Polar Surface Area: 118.69 Å^2
• Rotatable Bonds: 7