N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 421062
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1nc2c(s1)CCCC2
• Canonical SMILES: O=C(c1nc2c(s1)CCCC2)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C17H22N4OS/c1-10-9-18-21(11(2)12-7-8-12)15(10)20-16(22)17-19-13-5-3-4-6-14(13)23-17/h9,11-12H,3-8H2,1-2H3,(H,20,22)
• InChIKey: DOLMPUWMIPZZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.666619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.787747
• LogD (pH = 7.4): 3.7877796
• Log P: 3.7878027
• Molar Refractivity: 102.8323 cm^3
• Polarizability: 34.212563 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.19
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4