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

• ChemBase编号: 725872
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O3/c1-17(2,3)13-5-10-23(21-13)18(16(24)25)6-11-22(12-7-18)14-15(26-4)20-9-8-19-14/h5,8-10H,6-7,11-12H2,1-4H3,(H,24,25)
• InChIKey: GYQQRJINGFVPQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5732474
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5668062
• LogD (pH = 7.4): -0.82116735
• Log P: 2.2989311
• 摩尔折射率: 108.1057 cm^3
• 极化性: 36.771545 Å^3
• 极化表面积: 93.37 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: 3.02
• LOG S: -4.0
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5