N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

• ChemBase ID: 525044
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1[nH]c2c(c1CCC(=O)N(Cc1cc3c(nsn3)cc1)C)CCCC2
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H21N5OS/c1-23(11-12-6-7-16-17(10-12)22-25-21-16)18(24)9-8-15-13-4-2-3-5-14(13)19-20-15/h6-7,10H,2-5,8-9,11H2,1H3,(H,19,20)
• InChIKey: BFCCQUZVBAZFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.958328
• LogD (pH = 7.4): 2.95852
• Log P: 2.9585223
• Molar Refractivity: 99.4545 cm^3
• Polarizability: 38.087242 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.18
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5