5-[bis(prop-2-en-1-yl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 491470
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c12c(nn(c1CCC(C2)N(CC=C)CC=C)C)C(=O)NCc1sccc1
• Canonical SMILES: C=CCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC=C
• InChI: InChI=1S/C20H26N4OS/c1-4-10-24(11-5-2)15-8-9-18-17(13-15)19(22-23(18)3)20(25)21-14-16-7-6-12-26-16/h4-7,12,15H,1-2,8-11,13-14H2,3H3,(H,21,25)
• InChIKey: OPHJUIVAVMSFHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[bis(prop-2-en-1-yl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 5-[bis(prop-2-en-1-yl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-(diallylamino)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8557573
• LogD (pH = 7.4): 2.62988
• Log P: 3.4995027
• Molar Refractivity: 119.3024 cm^3
• Polarizability: 40.39779 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -4.39
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8