4-(4-methyl-1H-pyrazol-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 432675
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cnc(c3sccc3)nc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1cnc(nc1)c1cccs1)C(=O)O
• InChI: InChI=1S/C19H21N5O2S/c1-14-9-22-24(12-14)19(18(25)26)4-6-23(7-5-19)13-15-10-20-17(21-11-15)16-3-2-8-27-16/h2-3,8-12H,4-7,13H2,1H3,(H,25,26)
• InChIKey: OVBHCSQECPHTAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.131504
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7304243
• LogD (pH = 7.4): -0.77021676
• Log P: -0.7306155
• 摩尔折射率: 125.156 cm^3
• 极化性: 39.8683 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -5.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5