1-[(2-ethylpyrimidin-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 416724
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-17-20-11-15(12-21-17)13-23-9-6-19(7-10-23,18(25)26)24-8-5-16(22-24)14(2)3/h5,8,11-12,14H,4,6-7,9-10,13H2,1-3H3,(H,25,26)
• InChIKey: VCJOXXCOKZTEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-5-yl)methyl]-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.155064
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6756452
• LogD (pH = 7.4): -0.7548645
• Log P: -0.6770871
• 摩尔折射率: 110.858 cm^3
• 极化性: 38.19908 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.17
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6