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

• ChemBase ID: 694996
• Molecular Formular: C21H30ClN5OS
• Molecular Mass: 436.0138
• Monoisotopic Mass: 435.18595929
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCCN1CCCCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C21H30ClN5OS/c1-26-18-7-5-15(24-14-16-6-8-19(22)29-16)13-17(18)20(25-26)21(28)23-9-12-27-10-3-2-4-11-27/h6,8,15,24H,2-5,7,9-14H2,1H3,(H,23,28)
• InChIKey: GWCCGQDXBBMDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278598
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1316652
• LogD (pH = 7.4): 1.2218457
• Log P: 3.2930062
• Molar Refractivity: 129.8081 cm^3
• Polarizability: 45.47215 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.06
• LOG S: -5.12
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7