4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 649112
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nccnc2C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-15(20-9-8-19-13)22-11-6-18(7-12-22,16(24)25)23-10-5-14(21-23)17(2,3)4/h5,8-10H,6-7,11-12H2,1-4H3,(H,24,25)
• InChIKey: XPZICVKHTOHAFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(3-methylpyrazin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7241786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41987216
• LogD (pH = 7.4): -1.0700011
• Log P: 1.9962616
• 摩尔折射率: 105.9205 cm^3
• 极化性: 35.98487 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.32
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4