4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 525264
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(Cc2[nH]c(c(c2)C#N)C)CC1
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14-15(12-21)11-16(22-14)13-24-9-6-20(7-10-24,18(26)27)25-8-5-17(23-25)19(2,3)4/h5,8,11,22H,6-7,9-10,13H2,1-4H3,(H,26,27)
• InChIKey: JTWOGJZSINJDQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.187683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.115903206
• LogD (pH = 7.4): 0.036555726
• Log P: 0.11459709
• 摩尔折射率: 114.951 cm^3
• 极化性: 39.527527 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -6.81
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 5