5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 651157
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C19H23N5O/c1-2-9-23(11-14-7-8-14)19(25)17-10-15(21-22-17)12-24-13-20-16-5-3-4-6-18(16)24/h3-6,10,13-14H,2,7-9,11-12H2,1H3,(H,21,22)
• InChIKey: QYEGJHQLGVIRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(cyclopropylmethyl)-N-propyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.502067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4904723
• LogD (pH = 7.4): 2.7665462
• Log P: 2.7755888
• Molar Refractivity: 97.7571 cm^3
• Polarizability: 37.810112 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.79
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7