N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)propanamide

• ChemBase ID: 764419
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: n1(c(nc2c1cccc2)CCC)C(C(=O)N(Cc1[nH]ncc1)C)C
• Canonical SMILES: CCCc1nc2c(n1C(C(=O)N(Cc1ccn[nH]1)C)C)cccc2
• InChI: InChI=1S/C18H23N5O/c1-4-7-17-20-15-8-5-6-9-16(15)23(17)13(2)18(24)22(3)12-14-10-11-19-21-14/h5-6,8-11,13H,4,7,12H2,1-3H3,(H,19,21)
• InChIKey: GBJLRCHUENHRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-propyl-1H-1,3-benzodiazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-2-(2-propyl-1,3-benzodiazol-1-yl)-N-(2H-pyrazol-3-ylmethyl)propanamide
• Synonyms: N-methyl-2-(2-propyl-1H-benzimidazol-1-yl)-N-(1H-pyrazol-5-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.974353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8610238
• LogD (pH = 7.4): 2.373229
• Log P: 2.3871646
• Molar Refractivity: 93.9054 cm^3
• Polarizability: 36.907272 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.59
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6