1-methyl-3-(2-methylpropyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 529705
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1nc(sc1)N1CCOCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCc1csc(n1)N1CCOCC1)C
• InChI: InChI=1S/C17H25N5O2S/c1-12(2)8-13-9-15(21(3)20-13)16(23)18-10-14-11-25-17(19-14)22-4-6-24-7-5-22/h9,11-12H,4-8,10H2,1-3H3,(H,18,23)
• InChIKey: KAMVFUBQZYCEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{[2-(morpholin-4-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{[2-(4-morpholinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9970042
• LogD (pH = 7.4): 1.9974427
• Log P: 1.9974483
• 摩尔折射率: 109.4572 cm^3
• 极化性: 36.76237 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6