4-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 655344
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cc2c(n1C)cccc2Cl)C
• InChI: InChI=1S/C18H22ClN5O2/c1-12(17-22-20-11-24(17)8-5-9-26-3)21-18(25)16-10-13-14(19)6-4-7-15(13)23(16)2/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,21,25)
• InChIKey: PPWQZSAKFKJFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-1-methylindole-2-carboxamide
• Synonyms: 4-chloro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.77148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.418077
• LogD (pH = 7.4): 1.418187
• Log P: 1.4181885
• Molar Refractivity: 103.1087 cm^3
• Polarizability: 39.209774 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.05
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 7