N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 443486
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(c2ncc(C(=O)N(C3CC3)Cc3cc4c([nH]cc4)cc3)cc2)cnnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)cc[nH]2)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C20H18N6O/c27-20(16-2-6-19(22-10-16)25-12-23-24-13-25)26(17-3-4-17)11-14-1-5-18-15(9-14)7-8-21-18/h1-2,5-10,12-13,17,21H,3-4,11H2
• InChIKey: TYRNXJZXNXRUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7391288
• LogD (pH = 7.4): 1.7395307
• Log P: 1.7395358
• Molar Refractivity: 114.1613 cm^3
• Polarizability: 39.22805 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.19
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5