5-[(cyclopropylmethyl)(propyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 844453
• Molecular Formular: C21H30N4OS
• Molecular Mass: 386.5541
• Monoisotopic Mass: 386.2140326
• SMILES: c12c(nn(c1CCC(C2)N(CC1CC1)CCC)C)C(=O)NCc1sccc1
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC1CC1
• InChI: InChI=1S/C21H30N4OS/c1-3-10-25(14-15-6-7-15)16-8-9-19-18(12-16)20(23-24(19)2)21(26)22-13-17-5-4-11-27-17/h4-5,11,15-16H,3,6-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: FARWLUOPTGZMGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.125949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2282394
• LogD (pH = 7.4): 1.0531096
• Log P: 3.6969106
• Molar Refractivity: 122.1916 cm^3
• Polarizability: 41.99751 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: 4.19
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6