4-(4-methyl-1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 488605
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC(n2ncc(c2)C)(C(=O)O)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)c1n[nH]c2c1CCCC2)C(=O)O
• InChI: InChI=1S/C18H23N5O3/c1-12-10-19-23(11-12)18(17(25)26)6-8-22(9-7-18)16(24)15-13-4-2-3-5-14(13)20-21-15/h10-11H,2-9H2,1H3,(H,20,21)(H,25,26)
• InChIKey: BLLYZJYDMJSQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4116101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46087095
• LogD (pH = 7.4): -1.7701167
• Log P: 1.453221
• 摩尔折射率: 107.3489 cm^3
• 极化性: 35.54706 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.34
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3