4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 622306
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2nc(sc2)NC)CC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H19N5O3S/c1-10-7-17-20(8-10)15(13(22)23)3-5-19(6-4-15)12(21)11-9-24-14(16-2)18-11/h7-9H,3-6H2,1-2H3,(H,16,18)(H,22,23)
• InChIKey: FRNFOJIYBYNVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7165883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86323404
• LogD (pH = 7.4): -2.3729508
• Log P: 0.8190302
• 摩尔折射率: 101.0233 cm^3
• 极化性: 33.088364 Å^3
• 极化表面积: 100.35 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: -0.6
• LOG S: -2.54
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 4