N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 714509
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: c1(nc(sc1)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C13H19N5O2S/c1-9(15-13(19)11-7-21-10(2)16-11)12-17-14-8-18(12)5-4-6-20-3/h7-9H,4-6H2,1-3H3,(H,15,19)
• InChIKey: QIRZJJVVLNUTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.58986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26070198
• LogD (pH = 7.4): -0.26058903
• Log P: -0.26058757
• 摩尔折射率: 81.7203 cm^3
• 极化性: 30.012238 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.45
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7