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

• ChemBase编号: 437316
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(nc(sc1)CCC)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1nncn1CCOC)C
• InChI: InChI=1S/C14H21N5O2S/c1-4-5-12-17-11(8-22-12)14(20)16-10(2)13-18-15-9-19(13)6-7-21-3/h8-10H,4-7H2,1-3H3,(H,16,20)
• InChIKey: RKEXJAAPNHVWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.559487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8244474
• LogD (pH = 7.4): 0.8245558
• Log P: 0.8245572
• 摩尔折射率: 86.0828 cm^3
• 极化性: 31.838099 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.97
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8