N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 370357
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1[nH]c2c(c1CCC(=O)N[C@@H](Cc1c[nH]c3c1cccc3)CO)CCCC2
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H26N4O2/c26-13-15(11-14-12-22-18-7-3-1-5-16(14)18)23-21(27)10-9-20-17-6-2-4-8-19(17)24-25-20/h1,3,5,7,12,15,22,26H,2,4,6,8-11,13H2,(H,23,27)(H,24,25)/t15-/m0/s1
• InChIKey: SCIAKYSXWRSSMI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835264
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.3481112
• LogD (pH = 7.4): 2.3483028
• Log P: 2.3483055
• Molar Refractivity: 105.8794 cm^3
• Polarizability: 41.28751 Å^3
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.34
• LOG S: -3.87
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 7