4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

• ChemBase编号: 523319
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C18H25N5O2/c1-13-5-6-15(20-19-13)22-11-8-18(9-12-22,16(24)25)23-10-7-14(21-23)17(2,3)4/h5-7,10H,8-9,11-12H2,1-4H3,(H,24,25)
• InChIKey: SZDCKXWDOPXGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5714102
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5557365
• LogD (pH = 7.4): -0.8587234
• Log P: 1.3763818
• 摩尔折射率: 107.9407 cm^3
• 极化性: 35.991703 Å^3
• 极化表面积: 84.14 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: 1.81
• LOG S: -2.85
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4