4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 555401
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: CC(c1ccn(n1)C1(CCN(CC1)C(=O)CN1CCCC1)C(=O)O)C
• InChI: InChI=1S/C18H28N4O3/c1-14(2)15-5-10-22(19-15)18(17(24)25)6-11-21(12-7-18)16(23)13-20-8-3-4-9-20/h5,10,14H,3-4,6-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: AHSICTTWOHELEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1H-pyrazol-1-yl]-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-(pyrrolidin-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6153586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6965796
• LogD (pH = 7.4): -1.7607508
• Log P: -1.6954075
• 摩尔折射率: 105.571 cm^3
• 极化性: 36.50148 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.36
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5