4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 329353
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(C(=O)N2CCC(n3nc(cc3)C(C)(C)C)(C(=O)O)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-14(12-22(5)20-13)16(25)23-10-7-19(8-11-23,17(26)27)24-9-6-15(21-24)18(2,3)4/h6,9,12H,7-8,10-11H2,1-5H3,(H,26,27)
• InChIKey: OHXSVEIMPXVYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(1,3-dimethylpyrazole-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6377983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21724911
• LogD (pH = 7.4): -1.6471308
• Log P: 1.440852
• 摩尔折射率: 123.2674 cm^3
• 极化性: 38.080338 Å^3
• 极化表面积: 93.25 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: 1.1
• LOG S: -2.86
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4