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

• ChemBase编号: 597814
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nc(cs1)CNC(=O)c1cn(nc1)C(C)C)N1CCOCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1csc(n1)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-11(2)20-9-12(7-17-20)14(21)16-8-13-10-23-15(18-13)19-3-5-22-6-4-19/h7,9-11H,3-6,8H2,1-2H3,(H,16,21)
• InChIKey: ZGLRYEPUZJMNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 100.3791 cm^3
• 极化性: 33.178696 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.201142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2869672
• LogD (pH = 7.4): 1.2873311
• Log P: 1.2873365

Provided by Chembridge

• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.73