N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 330562
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C16H20N6O2S/c1-10-4-5-14(25-10)12-8-13(20-19-12)16(23)18-11(2)15-21-17-9-22(15)6-7-24-3/h4-5,8-9,11H,6-7H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: NAIILBHIMGHMQL-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}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.983749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1917632
• LogD (pH = 7.4): 1.1811101
• Log P: 1.1920145
• 摩尔折射率: 97.8531 cm^3
• 极化性: 36.739418 Å^3
• 极化表面积: 97.72 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: 2
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 97.72 Å^2
• 可自由旋转的化学键: 7