4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 586838
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)CN2N=C(CC2)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)CN1CCC(=N1)C)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-12-9-17-21(10-12)16(15(23)24)4-7-19(8-5-16)14(22)11-20-6-3-13(2)18-20/h9-10H,3-8,11H2,1-2H3,(H,23,24)
• InChIKey: LCLUQOAQBPBDLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(3-methyl-4,5-dihydropyrazol-1-yl)acetyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7913163
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3389323
• LogD (pH = 7.4): -3.8195086
• Log P: -1.0545163
• 摩尔折射率: 98.7758 cm^3
• 极化性: 33.48965 Å^3
• 极化表面积: 91.03 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: 6
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.95
• 极化表面积: 91.03 Å^2
• 可自由旋转的化学键: 4