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

• ChemBase ID: 460290
• Molecular Formular: C19H29N7O2
• Molecular Mass: 387.47926
• Monoisotopic Mass: 387.2382732
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C)CC
• InChI: InChI=1S/C19H29N7O2/c1-4-25(5-2)18(27)13-26-12-17(22-23-26)19(28)24(3)11-16-14-9-7-6-8-10-15(14)20-21-16/h12H,4-11,13H2,1-3H3,(H,20,21)
• InChIKey: HJNVYQVHCJESGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(diethylcarbamoyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-[(diethylcarbamoyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[2-(diethylamino)-2-oxoethyl]-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.307015
• LogD (pH = 7.4): 1.3071257
• Log P: 1.307127
• Molar Refractivity: 118.9081 cm^3
• Polarizability: 39.823612 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -3.77
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 5