N,N-dimethyl-2-[methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})amino]propanamide

• ChemBase编号: 314705
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(sc(cc1)CN(C(C(=O)N(C)C)C)C)c1n[nH]cc1
• Canonical SMILES: CC(C(=O)N(C)C)N(Cc1ccc(s1)c1cc[nH]n1)C
• InChI: InChI=1S/C14H20N4OS/c1-10(14(19)17(2)3)18(4)9-11-5-6-13(20-11)12-7-8-15-16-12/h5-8,10H,9H2,1-4H3,(H,15,16)
• InChIKey: AUYOMGOVPHWBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[methyl({[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl})amino]propanamide
• 别名: N,N-dimethyl-2-(methyl{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 14.381206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10721343
• LogD (pH = 7.4): 1.5148371
• Log P: 1.8486468
• 摩尔折射率: 81.9204 cm^3
• 极化性: 32.37529 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5