N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 817500
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1n(c(c(c1C)CCC(=O)NCCc1c(ccs1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCc1sccc1C
• InChI: InChI=1S/C16H23N3OS/c1-11-8-10-21-15(11)7-9-17-16(20)6-5-14-12(2)18-19(4)13(14)3/h8,10H,5-7,9H2,1-4H3,(H,17,20)
• InChIKey: DAOVJFZQBHRGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(3-methylthiophen-2-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[2-(3-methyl-2-thienyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.760545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6680045
• LogD (pH = 7.4): 2.6704931
• Log P: 2.6705248
• 摩尔折射率: 98.7392 cm^3
• 极化性: 32.842937 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6