1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 657063
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2cc(n[nH]2)C2CC2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C17H21N5O3/c1-11-9-18-22(10-11)17(16(24)25)4-6-21(7-5-17)15(23)14-8-13(19-20-14)12-2-3-12/h8-10,12H,2-7H2,1H3,(H,19,20)(H,24,25)
• InChIKey: SBLURACTXPXKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3813264
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2819949
• LogD (pH = 7.4): -2.555787
• Log P: 0.63404256
• 摩尔折射率: 102.0754 cm^3
• 极化性: 33.78934 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.0
• LOG S: -3.01
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4