5-chloro-3-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide

• ChemBase ID: 862033
• Molecular Formular: C20H23ClN6O2S
• Molecular Mass: 446.95362
• Monoisotopic Mass: 446.12917269
• SMILES: c1(nnn(c1)CCCNC(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCSCC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H23ClN6O2S/c1-13-15-11-14(21)3-4-16(15)23-18(13)19(28)22-5-2-6-27-12-17(24-25-27)20(29)26-7-9-30-10-8-26/h3-4,11-12,23H,2,5-10H2,1H3,(H,22,28)
• InChIKey: NGLGPNBHZARGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 5-chloro-3-methyl-N-{3-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide
• Synonyms: 5-chloro-3-methyl-N-{3-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]propyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.443552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1374574
• LogD (pH = 7.4): 2.1374574
• Log P: 2.1374576
• Molar Refractivity: 130.9178 cm^3
• Polarizability: 45.629345 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.06
• LOG S: -6.89
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6