5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 768012
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(n[nH]c(c1)C1CC1)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1n[nH]c(c1)C1CC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C16H19N3OS/c20-16(14-7-13(18-19-14)10-5-6-10)17-8-11-9-21-15-4-2-1-3-12(11)15/h7,9-10H,1-6,8H2,(H,17,20)(H,18,19)
• InChIKey: KVRXSSYMDNLJRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-cyclopropyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4504738
• LogD (pH = 7.4): 3.4459593
• Log P: 3.4505358
• Molar Refractivity: 84.8303 cm^3
• Polarizability: 31.27301 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.93
• LOG S: -3.9
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4