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

• ChemBase编号: 780193
• 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)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C15H18N6OS/c1-9-4-5-14(23-9)12-8-13(19-18-12)15(22)16-6-7-21-11(3)17-10(2)20-21/h4-5,8H,6-7H2,1-3H3,(H,16,22)(H,18,19)
• InChIKey: FYTBMMBWEJRNQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.993318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7399504
• LogD (pH = 7.4): 1.7303761
• Log P: 1.7410157
• 摩尔折射率: 101.54 cm^3
• 极化性: 34.10267 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.92
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5