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

• ChemBase编号: 827463
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)n1cccn1
• InChI: InChI=1S/C17H25N5O2/c1-16(2,3)14-11-13(19-20-14)12-21-9-5-17(6-10-21,15(23)24)22-8-4-7-18-22/h4,7-8,11H,5-6,9-10,12H2,1-3H3,(H,19,20)(H,23,24)
• InChIKey: WLWKYGFBGXRAEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0403907
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0135213
• LogD (pH = 7.4): -1.2382686
• Log P: -1.0132923
• 摩尔折射率: 102.8581 cm^3
• 极化性: 35.04038 Å^3
• 极化表面积: 87.04 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -5.13
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5