4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 316975
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C17H20N6OS/c1-11-3-4-15(25-11)13-9-14(20-19-13)17(24)23-7-5-12(6-8-23)16-21-18-10-22(16)2/h3-4,9-10,12H,5-8H2,1-2H3,(H,19,20)
• InChIKey: GUMUQVLQXWTESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.965273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4887173
• LogD (pH = 7.4): 1.4776567
• Log P: 1.4890292
• 摩尔折射率: 99.5097 cm^3
• 极化性: 37.138664 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3