N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 560303
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H23N5OS/c1-12-8-9-18(26-12)15-10-16(22-21-15)19(25)24(2)11-17-13-6-4-3-5-7-14(13)20-23-17/h8-10H,3-7,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: VPRGLRNKTDSBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.962534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7222908
• LogD (pH = 7.4): 3.7111106
• Log P: 3.7225535
• Molar Refractivity: 105.0976 cm^3
• Polarizability: 39.75868 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.16
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4