N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 686938
• Molecular Formular: C14H19N5OS
• Molecular Mass: 305.39856
• Monoisotopic Mass: 305.13103125
• SMILES: c1(nc(sc1)NC)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CNc1scc(n1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H19N5OS/c1-15-14-16-12(8-21-14)13(20)19(2)7-11-9-5-3-4-6-10(9)17-18-11/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: OPEIGNHXMAYUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-methyl-2-(methylamino)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7992666
• LogD (pH = 7.4): 1.7993848
• Log P: 1.7993864
• Molar Refractivity: 84.7248 cm^3
• Polarizability: 30.549555 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.35
• LOG S: -3.03
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4