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

• ChemBase ID: 720145
• Molecular Formular: C20H28ClN5O2S
• Molecular Mass: 437.98662
• Monoisotopic Mass: 437.16522384
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCCN1CCOCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C20H28ClN5O2S/c1-25-17-4-2-14(23-13-15-3-5-18(21)29-15)12-16(17)19(24-25)20(27)22-6-7-26-8-10-28-11-9-26/h3,5,14,23H,2,4,6-13H2,1H3,(H,22,27)
• InChIKey: IJRBSEVJPNYFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2177352
• LogD (pH = 7.4): 0.8607273
• Log P: 2.2241397
• Molar Refractivity: 126.7406 cm^3
• Polarizability: 44.35984 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.84
• LOG S: -3.97
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7