N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylthiophene-2-carboxamide

• ChemBase编号: 454385
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1sc(cc1)C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H17N3OS/c1-8-4-5-12(18-8)13(17)14-7-6-11-9(2)15-16-10(11)3/h4-5H,6-7H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: NNBXRVXMGJSSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylthiophene-2-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.477716
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2511609
• LogD (pH = 7.4): 2.2545114
• Log P: 2.2545543
• 摩尔折射率: 74.7755 cm^3
• 极化性: 27.220232 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.0
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4