N-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 553235
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25ClN4OS/c1-26(14-15-6-4-3-5-7-15)22(28)21-18-12-16(8-10-19(18)27(2)25-21)24-13-17-9-11-20(23)29-17/h3-7,9,11,16,24H,8,10,12-14H2,1-2H3
• InChIKey: JOFDTQWCBMQWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-benzyl-5-{[(5-chloro-2-thienyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4334142
• LogD (pH = 7.4): 3.0209658
• Log P: 4.3721447
• Molar Refractivity: 129.1563 cm^3
• Polarizability: 45.04015 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -5.85
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6