4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 469312
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(C(=O)c2[nH]cc(c2)C)CC1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-11-14(20-12-13)16(24)22-9-6-19(7-10-22,17(25)26)23-8-5-15(21-23)18(2,3)4/h5,8,11-12,20H,6-7,9-10H2,1-4H3,(H,25,26)
• InChIKey: LDKUMGDTKJKKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-(4-methyl-1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8392756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96553296
• LogD (pH = 7.4): -0.59874743
• Log P: 2.4877234
• 摩尔折射率: 109.45 cm^3
• 极化性: 37.19304 Å^3
• 极化表面积: 91.22 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4