N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 656611
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H18N6OS/c1-2-16-22-23-17(26-16)10-19-18(25)14-9-13(20-21-14)11-24-8-7-12-5-3-4-6-15(12)24/h3-9H,2,10-11H2,1H3,(H,19,25)(H,20,21)
• InChIKey: VNVOAWXBFFJHQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6641245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1004996
• LogD (pH = 7.4): 2.078353
• Log P: 2.100795
• Molar Refractivity: 102.1602 cm^3
• Polarizability: 38.48986 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.67
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6