N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 566799
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: n1n(c(c(c1C)CCC(=O)NCC(Cc1cscc1)CO)C)C
• Canonical SMILES: OCC(Cc1ccsc1)CNC(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N3O2S/c1-12-16(13(2)20(3)19-12)4-5-17(22)18-9-15(10-21)8-14-6-7-23-11-14/h6-7,11,15,21H,4-5,8-10H2,1-3H3,(H,18,22)
• InChIKey: SDTTZPNGYFKWPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.212417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4365634
• LogD (pH = 7.4): 1.4390519
• Log P: 1.4390837
• 摩尔折射率: 104.706 cm^3
• 极化性: 35.400906 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8