3-[4-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 759083
• 分子式: C14H19N3O2S
• 平均质量: 293.38456
• 单一同位素质量: 293.11979786
• SMILES: c1(cn(nc1)CCC(=O)O)CN(Cc1sc(cc1)C)C
• Canonical SMILES: CN(Cc1ccc(s1)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H19N3O2S/c1-11-3-4-13(20-11)10-16(2)8-12-7-15-17(9-12)6-5-14(18)19/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,18,19)
• InChIKey: IYNKDZOKOZVUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({methyl[(5-methylthiophen-2-yl)methyl]amino}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-[4-({methyl[(5-methyl-2-thienyl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7660766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38404453
• LogD (pH = 7.4): -0.45993847
• Log P: -0.38211727
• 摩尔折射率: 90.8469 cm^3
• 极化性: 30.252153 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: 1.74
• LOG S: -4.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7