5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 588314
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)CCCn1cccn1
• InChI: InChI=1S/C19H21N7O/c1-24(9-5-11-26-10-4-8-21-26)19(27)17-12-15(22-23-17)13-25-14-20-16-6-2-3-7-18(16)25/h2-4,6-8,10,12,14H,5,9,11,13H2,1H3,(H,22,23)
• InChIKey: OHWOOILOPHYYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[3-(pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1199712
• LogD (pH = 7.4): 1.3963226
• Log P: 1.4052217
• Molar Refractivity: 114.4003 cm^3
• Polarizability: 39.414944 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -3.02
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 7