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

• ChemBase编号: 863134
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)c1sccc1)C)C
• Canonical SMILES: O=C(c1cccs1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C14H19N3OS/c1-10-12(11(2)16-15-10)6-4-8-17(3)14(18)13-7-5-9-19-13/h5,7,9H,4,6,8H2,1-3H3,(H,15,16)
• InChIKey: NXQCGAJCRHTCAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.273493
• LogD (pH = 7.4): 2.2768946
• Log P: 2.2769382
• 摩尔折射率: 79.2169 cm^3
• 极化性: 29.134012 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.27
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5