4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 343476
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(n2nc(cc2)C(C)(C)C)(C(=O)O)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C)C
• InChI: InChI=1S/C21H33N5O2/c1-7-25-16(3)17(15(2)22-25)14-24-12-9-21(10-13-24,19(27)28)26-11-8-18(23-26)20(4,5)6/h8,11H,7,9-10,12-14H2,1-6H3,(H,27,28)
• InChIKey: KYWGORDOSSAWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4768815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17204653
• LogD (pH = 7.4): 0.15788132
• Log P: 0.17398338
• 摩尔折射率: 132.8366 cm^3
• 极化性: 42.153015 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.65
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6