N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 829043
• Molecular Formular: C24H30N6O2
• Molecular Mass: 434.534
• Monoisotopic Mass: 434.24302423
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCc2c[nH]c3c2cccc3)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H30N6O2/c31-23(11-8-17-15-25-21-7-2-1-6-20(17)21)30-13-4-3-5-19(30)12-14-29-16-22(27-28-29)24(32)26-18-9-10-18/h1-2,6-7,15-16,18-19,25H,3-5,8-14H2,(H,26,32)
• InChIKey: IAJHKDBOGYGDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-cyclopropyl-1-(2-{1-[3-(1H-indol-3-yl)propanoyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.843107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.539263
• LogD (pH = 7.4): 2.5392497
• Log P: 2.5392635
• Molar Refractivity: 133.51 cm^3
• Polarizability: 47.586933 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -6.62
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 8