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

• ChemBase编号: 522142
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1([nH]nc(c1)CN(C(c1cscc1)C(=O)O)C)C1CC1
• Canonical SMILES: CN(C(c1cscc1)C(=O)O)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C14H17N3O2S/c1-17(13(14(18)19)10-4-5-20-8-10)7-11-6-12(16-15-11)9-2-3-9/h4-6,8-9,13H,2-3,7H2,1H3,(H,15,16)(H,18,19)
• InChIKey: ABIGXHSREFRVOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2355828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47888172
• LogD (pH = 7.4): -0.8184577
• Log P: 0.58151096
• 摩尔折射率: 77.6573 cm^3
• 极化性: 29.532784 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.77
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6