5-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 820742
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)C1CC1)Cc1nccn1C
• InChI: InChI=1S/C14H19N5O2/c1-18-5-4-15-13(18)9-19(6-7-20)14(21)12-8-11(16-17-12)10-2-3-10/h4-5,8,10,20H,2-3,6-7,9H2,1H3,(H,16,17)
• InChIKey: WMCOYHVDSXLYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-cyclopropyl-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.214498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75121456
• LogD (pH = 7.4): -0.22096054
• Log P: -0.2026532
• Molar Refractivity: 78.6717 cm^3
• Polarizability: 29.067463 Å^3
• Polar Surface Area: 87.04 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: -1.15
• LOG S: -1.64
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 6