2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}-2-(thiophen-3-yl)acetic acid

• ChemBase编号: 406877
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: n1n(c(cc1C)C)CCCN(C(c1cscc1)C(=O)O)C
• Canonical SMILES: CN(C(c1cscc1)C(=O)O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11-9-12(2)18(16-11)7-4-6-17(3)14(15(19)20)13-5-8-21-10-13/h5,8-10,14H,4,6-7H2,1-3H3,(H,19,20)
• InChIKey: MTCTXEQQKVNZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4545563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72879076
• LogD (pH = 7.4): -0.7267363
• Log P: -0.7249067
• 摩尔折射率: 95.1354 cm^3
• 极化性: 31.93255 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.0
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7