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

• ChemBase编号: 505542
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H18N6OS/c1-3-21-9-17-20-14(21)6-7-16-15(22)12-8-11(18-19-12)13-5-4-10(2)23-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: UBDPAWSBUSJNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4-ethyl-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: 8.994427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2637441
• LogD (pH = 7.4): 1.2534028
• Log P: 1.2640464
• 摩尔折射率: 91.7637 cm^3
• 极化性: 34.18704 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6