N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 424005
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1c(ccs1)C)C
• Canonical SMILES: CCC(C(=O)N(Cc1sccc1C)C)n1cccn1
• InChI: InChI=1S/C14H19N3OS/c1-4-12(17-8-5-7-15-17)14(18)16(3)10-13-11(2)6-9-19-13/h5-9,12H,4,10H2,1-3H3
• InChIKey: QXHXRGPYDBUDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7614567
• LogD (pH = 7.4): 2.76156
• Log P: 2.7615612
• 摩尔折射率: 88.2232 cm^3
• 极化性: 29.403429 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.23
• LOG S: -3.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5